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

• ChemBase ID: 354675
• Molecular Formular: C25H30FN3O6
• Molecular Mass: 487.5206032
• Monoisotopic Mass: 487.21186392
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(F)cccc1)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C25H30FN3O6/c1-33-25(32)24-20-6-7-28(22(30)16-18-4-2-3-5-19(18)26)8-9-29(20)23(31)17-21(24)35-15-12-27-10-13-34-14-11-27/h2-5,17H,6-16H2,1H3
• InChIKey: FLIHLDQUQJLVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6474304
• LogD (pH = 7.4): 0.4548542
• Log P: 0.5250573
• Molar Refractivity: 128.6429 cm^3
• Polarizability: 48.503716 Å^3
• Polar Surface Area: 88.62 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 2.97
• LOG S: -1.9
• Polar Surface Area: 90.31 Å^2