5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 80533
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: N1c2ccccc2C(=NCC1=O)c1ccccc1
• Canonical SMILES: O=C1CN=C(c2c(N1)cccc2)c1ccccc1
• InChI: InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)
• InChIKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 2,3-Dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine; 1,3-Dihydro-5-phenyl-2H-benzo[e][1,4]diazepin-2-one; 1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one

Database IDs

• CAS Number: 2898-08-0
• MDL Number: MFCD00277779
• PubChem SID: 162067653
• PubChem CID: 76175

CALCULATED PROPERTIES

• Acid pKa: 12.321963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.603321
• LogD (pH = 7.4): 2.607912
• Log P: 2.6079757
• Molar Refractivity: 71.8912 cm^3
• Polarizability: 26.62509 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C