| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 03:30:36 UTC |
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| Update Date | 2016-10-28 10:04:18 UTC |
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| Accession Number | CHEM021425 |
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| Identification |
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| Common Name | Varenicline lactam |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - Suspected Compounds - Waste Water
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C13H11N3O |
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| Average Molecular Mass | 225.251 g/mol |
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| Monoisotopic Mass | 225.090 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 5,8,14-triazatetracyclo[10.3.1.0²,¹¹.0⁴,⁹]hexadeca-2,4(9),5,7,10,13-hexaen-13-ol |
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| Traditional Name | 5,8,14-triazatetracyclo[10.3.1.0²,¹¹.0⁴,⁹]hexadeca-2,4(9),5,7,10,13-hexaen-13-ol |
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| SMILES | OC1=NCC2CC1C1=CC3=C(C=C21)N=CC=N3 |
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| InChI Identifier | InChI=1S/C13H11N3O/c17-13-10-3-7(6-16-13)8-4-11-12(5-9(8)10)15-2-1-14-11/h1-2,4-5,7,10H,3,6H2,(H,16,17) |
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| InChI Key | MQEPJJGUAJITEU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzazepines |
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| Sub Class | Not Available |
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| Direct Parent | Benzazepines |
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| Alternative Parents | |
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| Substituents | - Benzazepine
- Diazanaphthalene
- Quinoxaline
- Indane
- Azepine
- Delta-lactam
- Piperidinone
- Benzenoid
- Piperidine
- Pyrazine
- Heteroaromatic compound
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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, Positive | splash10-004i-0290000000-0191914ae98d9750e1bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0590000000-66e49355ae3d1fa0f4b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0900000000-b5a54cce47121d91799f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-911b55f1235118eb65fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1290000000-781f84a8cf37ddac8133 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9610000000-f74e2c5a67c4cbf46deb | 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 | 46783236 |
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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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