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

• ChemBase ID: 622544
• Molecular Formular: C23H23FN4O6
• Molecular Mass: 470.4503232
• Monoisotopic Mass: 470.1601627
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nonc1C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1nonc1C
• InChI: InChI=1S/C23H23FN4O6/c1-14-21(26-34-25-14)22(30)27-9-7-17-20(23(31)32-2)18(13-19(29)28(17)11-10-27)33-12-8-15-5-3-4-6-16(15)24/h3-6,13H,7-12H2,1-2H3
• InChIKey: MRUVUDMZHCJFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.863948
• LogD (pH = 7.4): 0.8639479
• Log P: 0.8639479
• Molar Refractivity: 121.4556 cm^3
• Polarizability: 44.119297 Å^3
• Polar Surface Area: 115.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.5
• LOG S: -4.04
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 6