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

• ChemBase ID: 426587
• Molecular Formular: C27H29FN2O5
• Molecular Mass: 480.5279632
• Monoisotopic Mass: 480.20605026
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OC)ccc1)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H29FN2O5/c1-33-21-8-5-6-19(16-21)18-29-12-10-23-26(27(32)34-2)24(17-25(31)30(23)14-13-29)35-15-11-20-7-3-4-9-22(20)28/h3-9,16-17H,10-15,18H2,1-2H3
• InChIKey: MYVPPQAFBUUTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2875948
• LogD (pH = 7.4): 2.909706
• Log P: 3.2436152
• Molar Refractivity: 132.9996 cm^3
• Polarizability: 50.07261 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.4
• LOG S: -4.16
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7