methyl 3-(4-fluorobenzoyl)-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: 565781
• Molecular Formular: C24H28FN3O6
• Molecular Mass: 473.4940232
• Monoisotopic Mass: 473.19621385
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)F)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O6/c1-32-24(31)22-19-6-7-27(23(30)17-2-4-18(25)5-3-17)8-9-28(19)21(29)16-20(22)34-15-12-26-10-13-33-14-11-26/h2-5,16H,6-15H2,1H3
• InChIKey: WQTRWGFPKHWFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6275959
• LogD (pH = 7.4): 0.4746888
• Log P: 0.5448919
• Molar Refractivity: 124.5915 cm^3
• Polarizability: 46.468826 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.34
• LOG S: -2.0
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6