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

• ChemBase ID: 371814
• Molecular Formular: C23H23FN2O4S
• Molecular Mass: 442.5031232
• Monoisotopic Mass: 442.13625645
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C23H23FN2O4S/c1-29-23(28)22-19-6-8-25(13-17-4-2-3-5-18(17)24)9-10-26(19)21(27)12-20(22)30-14-16-7-11-31-15-16/h2-5,7,11-12,15H,6,8-10,13-14H2,1H3
• InChIKey: LJGMQISAINZWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-fluorophenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2-fluorophenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-fluorobenzyl)-7-oxo-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3974586
• LogD (pH = 7.4): 2.7515714
• Log P: 2.8930674
• Molar Refractivity: 118.8872 cm^3
• Polarizability: 44.470947 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.8
• LOG S: -3.85
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6