7-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 113104
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: c12C(NCC(=O)Nc1ccc(c2)C)c1ccccc1
• Canonical SMILES: O=C1CNC(c2c(N1)ccc(c2)C)c1ccccc1
• InChI: InChI=1S/C16H16N2O/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,18,19)
• InChIKey: LAMDOHSZMCNSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
• Synonyms: 7-Methyl-5-phenyl-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-one; 7-methyl-5-phenyl-4,5-dihydro-1H-benzo[e][1,4]diazepin-2(3H)-one

Database IDs

• CAS Number: 17972-75-7
• MDL Number: MFCD01004626
• PubChem SID: 162097920
• PubChem CID: 646177

CALCULATED PROPERTIES

• Acid pKa: 13.287356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8740361
• LogD (pH = 7.4): 2.7322896
• Log P: 2.7682955
• Molar Refractivity: 76.9339 cm^3
• Polarizability: 29.214958 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.742

Product Information

• Purity: 95+%