5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 129288
• Molecular Formular: C16H11F3N2O
• Molecular Mass: 304.2665496
• Monoisotopic Mass: 304.08234764
• SMILES: C1C(=O)Nc2c(cc(cc2)C(F)(F)F)C(=N1)c1ccccc1
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
• InChIKey: UUBMOUNXQFMBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: Ro5-2904

Database IDs

• CAS Number: 2285-16-7
• PubChem SID: 162223582
• PubChem CID: 16795
• Wikipedia Title: Ro5-2904

CALCULATED PROPERTIES

• Acid pKa: 12.295779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.485355
• LogD (pH = 7.4): 3.4858131
• Log P: 3.4858243
• Molar Refractivity: 77.8649 cm^3
• Polarizability: 27.671741 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true