Basic information
- Standard SMILES
N#Cc1cccc(C2=Nc3ccc(-n4cc(C#N)c(-c5ccccc5Cl)c4)cc3NC(=O)C2)c1- InChIKey
DJNCHHLJNKAOEQ-UHFFFAOYSA-N- Molecular formula
- C27H16ClN5O
- Average molar mass
- 461.9 g/mol
Names & identifiers
- Preferred name
- 4-(2-Chloro-phenyl)-1-[2-(3-cyano-phenyl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-7-yl]-1H-pyrrole-3-carbonitrile
- IUPAC
- 4-(2-chlorophenyl)-1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-3-carbonitrile
Names & synonyms
SCHEMBL6433173DJNCHHLJNKAOEQ-UHFFFAOYSA-N4-(2-Chloro-phenyl)-1-[2-(3-cyano-phenyl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-7-yl]-1H-pyrrole-3-carbonitrile
Database identifiers
- PubChem CID
- 18548852
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 94 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 901
Related reactions
2 records
Compound notes
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