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

• ChemBase ID: 85127
• Molecular Formular: C19H19ClN2O
• Molecular Mass: 326.81996
• Monoisotopic Mass: 326.11859092
• SMILES: N1(c2ccccc2C(=NCC1=O)c1ccccc1)CCCCCl
• Canonical SMILES: ClCCCCN1C(=O)CN=C(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C19H19ClN2O/c20-12-6-7-13-22-17-11-5-4-10-16(17)19(21-14-18(22)23)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2
• InChIKey: IRUIPIJEQFRUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277788
• PubChem SID: 162072243
• PubChem CID: 2795153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7104383
• LogD (pH = 7.4): 3.713811
• Log P: 3.713854
• Molar Refractivity: 93.8604 cm^3
• Polarizability: 35.79693 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true