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

• ChemBase ID: 358442
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN5O3/c1-33-21-15-22(31)30-14-13-28(16-18-5-2-3-6-19(18)25)11-7-20(30)23(21)24(32)27-8-4-10-29-12-9-26-17-29/h2-3,5-6,9,12,15,17H,4,7-8,10-11,13-14,16H2,1H3,(H,27,32)
• InChIKey: UFNVVVODFFBJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4212946
• LogD (pH = 7.4): 0.23427829
• Log P: 0.3925449
• Molar Refractivity: 125.9245 cm^3
• Polarizability: 46.74446 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -4.2
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 7