methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 344310
• Molecular Formular: C25H27FN2O5S
• Molecular Mass: 486.5556832
• Monoisotopic Mass: 486.16247119
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)OC)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H27FN2O5S/c1-31-21-13-18(3-4-19(21)26)15-27-8-5-20-24(25(30)32-2)22(14-23(29)28(20)10-9-27)33-11-6-17-7-12-34-16-17/h3-4,7,12-14,16H,5-6,8-11,15H2,1-2H3
• InChIKey: VRNKTAXTBUKRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-fluoro-3-methoxybenzyl)-7-oxo-9-[2-(3-thienyl)ethoxy]-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): 1.594791
• LogD (pH = 7.4): 2.900752
• Log P: 3.0240571
• Molar Refractivity: 130.1054 cm^3
• Polarizability: 48.770374 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.99
• LOG S: -4.3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7