methyl 3-(2-fluorobenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 421288
• Molecular Formular: C26H26FN3O5
• Molecular Mass: 479.5001432
• Monoisotopic Mass: 479.18564917
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(F)cccc1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H26FN3O5/c1-34-26(33)24-21-10-13-29(25(32)19-6-2-3-7-20(19)27)14-15-30(21)23(31)17-22(24)35-16-4-5-18-8-11-28-12-9-18/h2-3,6-9,11-12,17H,4-5,10,13-16H2,1H3
• InChIKey: USCYMUXBAWSIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-fluorobenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2-fluorobenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-fluorobenzoyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-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): 1.6387979
• LogD (pH = 7.4): 1.9771135
• Log P: 1.9847784
• Molar Refractivity: 129.3096 cm^3
• Polarizability: 48.01817 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -5.23
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 7