methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 322467
• Molecular Formular: C27H27FN2O6
• Molecular Mass: 494.5114832
• Monoisotopic Mass: 494.18531481
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCCO2)cc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H27FN2O6/c1-33-27(32)26-21-8-9-29(16-19-4-7-22-23(14-19)35-13-12-34-22)10-11-30(21)25(31)15-24(26)36-17-18-2-5-20(28)6-3-18/h2-7,14-15H,8-13,16-17H2,1H3
• InChIKey: DPFNAEVTBUDSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-[(4-fluorobenzyl)oxy]-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): 0.9336271
• LogD (pH = 7.4): 2.4172385
• Log P: 2.625758
• Molar Refractivity: 132.7388 cm^3
• Polarizability: 50.12641 Å^3
• Polar Surface Area: 77.54 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: 4.08
• LOG S: -3.89
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6