| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:16:45 UTC |
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| Update Date | 2016-11-09 01:16:14 UTC |
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| Accession Number | CHEM020625 |
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| Identification |
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| Common Name | Ipenoxazone hydrochloride |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 4-(2-Methylpropyl)-3(3-(perhydroazepin-1-yl))propyl-1,3oxazolidin-2-one | MeSH | | 4-(2-Methylpropyl)-3-(3-(perhydroazepin-1-yl)propyl)-5-phenyl-1,3-oxazolidin-2-one | MeSH | | Ipenoxazone hydrochloride | MeSH |
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| Chemical Formula | C22H35ClN2O2 |
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| Average Molecular Mass | 394.980 g/mol |
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| Monoisotopic Mass | 394.239 g/mol |
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| CAS Registry Number | 118635-68-0 |
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| IUPAC Name | (4R,5S)-3-[3-(azepan-1-yl)propyl]-4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-one hydrochloride |
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| Traditional Name | (4R,5S)-3-[3-(azepan-1-yl)propyl]-4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-one hydrochloride |
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| SMILES | Cl.[H][C@]1(CC(C)C)N(CCCN2CCCCCC2)C(=O)O[C@@]1([H])C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C22H34N2O2.ClH/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23;/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3;1H/t20-,21+;/m1./s1 |
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| InChI Key | WXDRKSLHMGNBSF-BHDTVMLSSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azepanes |
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| Sub Class | Not Available |
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| Direct Parent | Azepanes |
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| Alternative Parents | |
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| Substituents | - Azepane
- Monocyclic benzene moiety
- Oxazolidinone
- Benzenoid
- Oxazolidine
- Carbamic acid ester
- Carbonic acid derivative
- Tertiary amine
- Tertiary aliphatic amine
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Carbonyl group
- Organic oxygen compound
- Hydrochloride
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-06e2db69f0ba61771611 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0009000000-06e2db69f0ba61771611 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0009000000-06e2db69f0ba61771611 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-a38b85346227fc5409e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-a38b85346227fc5409e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0009000000-a38b85346227fc5409e5 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 13713368 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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