methyl 9-(cyclopentyloxy)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 387227
• Molecular Formular: C26H29FN2O6
• Molecular Mass: 484.5166632
• Monoisotopic Mass: 484.20096488
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(=O)c1ccc(cc1)F)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H29FN2O6/c1-34-26(33)25-20-12-13-28(23(31)11-10-21(30)17-6-8-18(27)9-7-17)14-15-29(20)24(32)16-22(25)35-19-4-2-3-5-19/h6-9,16,19H,2-5,10-15H2,1H3
• InChIKey: MJVHOUHAKIUNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012131
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.824377
• LogD (pH = 7.4): 1.8243771
• Log P: 1.8243771
• Molar Refractivity: 127.951 cm^3
• Polarizability: 48.17656 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.09
• LOG S: -3.77
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 7