Basic information
- CAS
258849-92-2- Standard SMILES
C[C@H]1C(=O)Nc2ccc(Cl)cc2CN1Cc1ccc[nH]1- InChIKey
SCGYOQRKXLNHMV-JTQLQIEISA-N- Molecular formula
- C15H16ClN3O
- Average molar mass
- 289.76 g/mol
- Monoisotopic mass
- 289.0981898
Names & identifiers
- Preferred name
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3,4,5-tetrahydro-3-methyl-4-(1H-pyrrol-2-ylmethyl)-, (3S)-
- IUPAC
- (3S)-7-chloro-3-methyl-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Names & synonyms
258849-92-22H-1,4-Benzodiazepin-2-one, 7-chloro-1,3,4,5-tetrahydro-3-methyl-4-(1H-pyrrol-2-ylmethyl)-, (3S)-(S)-7-Chloro-3-methyl-4-(1H-pyrrol-2-ylmethyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one(S)-4-((1H-Pyrrol-2-yl)methyl)-7-chloro-3-methyl-4,5-dihydro-1H-benzo[e][1,4]diazepin-2(3H)-one(3S)-7-chloro-3-methyl-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-oneDTXSID40180532(3S)-7-Chloro-3-methyl-4-[(1H-pyrrol-2-yl)methyl]-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
Database identifiers
- CAS
258849-92-2- PubChem CID
- 475617
- DTXSID
DTXSID40180532
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 48.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 365
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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