Basic information
- CAS
40967-07-5- Standard SMILES
CN1C(=O)C(OC(=O)C(Cl)(Cl)Cl)N=C(c2ccccc2)c2cc(Cl)ccc21- InChIKey
SRXPVAFPZMREOY-UHFFFAOYSA-N- Molecular formula
- C18H12Cl4N2O3
- Average molar mass
- 446.1 g/mol
- Monoisotopic mass
- 443.960203
Names & identifiers
- Preferred name
- 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-hydroxy-1-methyl-5-phenyl-, trichloroacetate
- IUPAC
- (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 2,2,2-trichloroacetate
Names & synonyms
40967-07-52H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-hydroxy-1-methyl-5-phenyl-, trichloroacetateRefChem:10650527-Chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one trichloroacetateBRN 0720821CHEMBL3249504DTXSID709613517-Chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl trichloroacetate
Database identifiers
- CAS
40967-07-5- PubChem CID
- 38733
- DTXSID
DTXSID70961351- ChEMBL
CHEMBL3249504
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 616
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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