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

• ChemBase ID: 328125
• Molecular Formular: C24H21ClFN3O5
• Molecular Mass: 485.8920432
• Monoisotopic Mass: 485.11537669
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccc(c1)Cl)F)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C24H21ClFN3O5/c1-33-24(32)22-19-7-9-28(23(31)17-12-15(25)5-6-18(17)26)10-11-29(19)21(30)13-20(22)34-14-16-4-2-3-8-27-16/h2-6,8,12-13H,7,9-11,14H2,1H3
• InChIKey: YSAQIYWMXPHEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-chloro-2-fluorobenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(5-chloro-2-fluorobenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(5-chloro-2-fluorobenzoyl)-7-oxo-9-(2-pyridinylmethoxy)-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): 1.9291908
• LogD (pH = 7.4): 1.936965
• Log P: 1.9370651
• Molar Refractivity: 124.2362 cm^3
• Polarizability: 46.35419 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.23
• LOG S: -5.41
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5