Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:41:31 UTC |
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Update Date | 2021-09-26 23:09:41 UTC |
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HMDB ID | HMDB0255121 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Desmethyladinazolam |
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Description | N-Desmethyladinazolam belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring. Based on a literature review very few articles have been published on N-Desmethyladinazolam. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-desmethyladinazolam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Desmethyladinazolam is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CNCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 InChI=1S/C18H16ClN5/c1-20-10-16-22-23-17-11-21-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,20H,10-11H2,1H3 |
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Synonyms | Value | Source |
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N-Desmethyladinazolam mesylate | HMDB | N-Desmethyladinozolam | HMDB | mono-N-Demethyladinazolam | HMDB | mono-N-Demethyladinazolam mesylate | HMDB | mono-N-Desmethyladin azolam | HMDB |
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Chemical Formula | C18H16ClN5 |
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Average Molecular Weight | 337.81 |
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Monoisotopic Molecular Weight | 337.1094232 |
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IUPAC Name | ({12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methyl)(methyl)amine |
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Traditional Name | ({12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methyl)(methyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CNCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 |
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InChI Identifier | InChI=1S/C18H16ClN5/c1-20-10-16-22-23-17-11-21-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,20H,10-11H2,1H3 |
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InChI Key | XPMACCNVZKHGPT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodiazepines |
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Sub Class | 1,4-benzodiazepines |
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Direct Parent | 1,2,4-triazolo[4,3-a][1,4]benzodiazepines |
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Alternative Parents | |
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Substituents | - 1,2,4-triazolo[4,3-a][1,4]benzodiazepine
- Aralkylamine
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Heteroaromatic compound
- 1,2,4-triazole
- Ketimine
- Azacycle
- Secondary aliphatic amine
- Organic 1,3-dipolar compound
- Secondary amine
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Imine
- Amine
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-Desmethyladinazolam,1TMS,isomer #1 | CN(CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21)[Si](C)(C)C | 3180.7 | Semi standard non polar | 33892256 | N-Desmethyladinazolam,1TMS,isomer #1 | CN(CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21)[Si](C)(C)C | 3130.6 | Standard non polar | 33892256 | N-Desmethyladinazolam,1TMS,isomer #1 | CN(CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21)[Si](C)(C)C | 4363.0 | Standard polar | 33892256 | N-Desmethyladinazolam,1TBDMS,isomer #1 | CN(CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21)[Si](C)(C)C(C)(C)C | 3348.6 | Semi standard non polar | 33892256 | N-Desmethyladinazolam,1TBDMS,isomer #1 | CN(CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21)[Si](C)(C)C(C)(C)C | 3370.3 | Standard non polar | 33892256 | N-Desmethyladinazolam,1TBDMS,isomer #1 | CN(CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21)[Si](C)(C)C(C)(C)C | 4459.6 | Standard polar | 33892256 |
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