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 06:44:07 UTC |
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Update Date | 2021-09-26 23:00:56 UTC |
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HMDB ID | HMDB0249842 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one |
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Description | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one, also known as CFM 2, belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Based on a literature review very few articles have been published on 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one 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 | COC1=C(OC)C=C2C(CC(=O)NN=C2C2=CC=C(N)C=C2)=C1 InChI=1S/C17H17N3O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8,18H2,1-2H3,(H,19,21) |
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Synonyms | Value | Source |
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1-(4'-Aminophenyl)--3,5-dihydro-7,8-dimethoxy-4H-2,3-benzodiazepin-4-one | HMDB | CFM 2 | HMDB |
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Chemical Formula | C17H17N3O3 |
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Average Molecular Weight | 311.341 |
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Monoisotopic Molecular Weight | 311.126991419 |
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IUPAC Name | 1-(4-aminophenyl)-7,8-dimethoxy-4,5-dihydro-3H-2,3-benzodiazepin-4-one |
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Traditional Name | 1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C2C(CC(=O)NN=C2C2=CC=C(N)C=C2)=C1 |
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InChI Identifier | InChI=1S/C17H17N3O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8,18H2,1-2H3,(H,19,21) |
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InChI Key | MJKADKZSYQWGLL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). |
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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 | Not Available |
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Direct Parent | Benzodiazepines |
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Alternative Parents | |
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Substituents | - Benzodiazepine
- Anisole
- Aniline or substituted anilines
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Amino acid or derivatives
- Carboxylic acid derivative
- Ether
- Azacycle
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Primary amine
- Organic oxygen 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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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 176.066 | 30932474 | DeepCCS | [M-H]- | 173.708 | 30932474 | DeepCCS | [M-2H]- | 206.976 | 30932474 | DeepCCS | [M+Na]+ | 182.203 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C)C=C1)=NNC(=O)C2 | 3302.6 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C)C=C1)=NNC(=O)C2 | 3059.2 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C)C=C1)=NNC(=O)C2 | 5275.4 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 3072.7 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 2951.7 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 4912.6 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=NNC(=O)C2 | 3225.1 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=NNC(=O)C2 | 3064.6 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=NNC(=O)C2 | 5097.1 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 3155.6 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 3097.4 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 4799.7 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,3TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 3032.7 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,3TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 3103.1 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,3TMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)=NN([Si](C)(C)C)C(=O)C2 | 4571.3 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=NNC(=O)C2 | 3523.6 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=NNC(=O)C2 | 3254.5 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=NNC(=O)C2 | 5257.9 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TBDMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 3291.0 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TBDMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 3136.6 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,1TBDMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 4899.2 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=NNC(=O)C2 | 3622.3 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=NNC(=O)C2 | 3465.8 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=NNC(=O)C2 | 5089.9 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TBDMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 3596.1 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TBDMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 3474.2 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,2TBDMS,isomer #2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 4723.2 | Standard polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,3TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 3652.4 | Semi standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,3TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 3664.3 | Standard non polar | 33892256 | 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one,3TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C(C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)=NN([Si](C)(C)C(C)(C)C)C(=O)C2 | 4539.0 | Standard polar | 33892256 |
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