Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:57:34 UTC |
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Update Date | 2016-11-09 01:16:10 UTC |
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Accession Number | CHEM020258 |
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Identification |
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Common Name | Asenapine |
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Class | Small Molecule |
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Description | A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzooxepinopyrrole in which both of the stereocentres have R configuration. |
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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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Saphris | MeSH | 5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3-6,7)oxepino(4,5-c)pyrrole | MeSH | Asenapine maleate | MeSH |
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Chemical Formula | C17H16ClNO |
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Average Molecular Mass | 285.770 g/mol |
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Monoisotopic Mass | 285.092 g/mol |
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CAS Registry Number | 65576-45-6 |
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IUPAC Name | (2R,6R)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0²,⁶.0⁷,¹²]octadeca-1(14),7,9,11,15,17-hexaene |
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Traditional Name | asenapine |
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SMILES | [H][C@@]12CN(C)C[C@@]1([H])C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1 |
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InChI Identifier | InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 |
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InChI Key | VSWBSWWIRNCQIJ-GJZGRUSLSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxepines |
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Sub Class | Dibenzoxepines |
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Direct Parent | Dibenzoxepines |
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Alternative Parents | |
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Substituents | - Dibenzoxepine
- Diaryl ether
- Aralkylamine
- Aryl chloride
- Aryl halide
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Oxacycle
- Azacycle
- Ether
- Organopnictogen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | - 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole (CHEBI:71256 )
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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 | splash10-000i-0090000000-d95ab67e5b635f43eeb9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-042a006ceeb6b059dc0d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f9f-3940000000-e21059b160e0a93a0d6e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-7e24e647d36b4471609d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-cd7fa4741766f3c4dbc9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pbc-1790000000-339cbcf33d6b8be569a8 | 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 | 71256 |
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PubChem Compound ID | 3036780 |
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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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