3-[(4-fluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 390884
• Molecular Formular: C26H28FN3O4
• Molecular Mass: 465.5166232
• Monoisotopic Mass: 465.20638461
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(F)cc1)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H28FN3O4/c1-33-22-6-4-3-5-19(22)16-28-26(32)25-21-11-12-29(17-18-7-9-20(27)10-8-18)13-14-30(21)24(31)15-23(25)34-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,32)
• InChIKey: NUMZZHLEPOCSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(4-fluorobenzyl)-9-methoxy-N-(2-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 130.1944 cm^3
• Polarizability: 48.74176 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.941633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54476637
• LogD (pH = 7.4): 1.8643085
• Log P: 1.9924601

供应商提供(Chembridge)

• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -4.6