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

• ChemBase ID: 446231
• Molecular Formular: C26H27FN2O4
• Molecular Mass: 450.5019832
• Monoisotopic Mass: 450.19548557
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCc1ccccc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C26H27FN2O4/c1-32-26(31)25-22-12-14-28(13-11-19-5-3-2-4-6-19)15-16-29(22)24(30)17-23(25)33-18-20-7-9-21(27)10-8-20/h2-10,17H,11-16,18H2,1H3
• InChIKey: YKDWGFDYMTVASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 47.538193 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8414758
• LogD (pH = 7.4): 2.6134782
• Log P: 3.4012866
• Molar Refractivity: 126.5364 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 4.2
• LOG S: -5.33