3-[(4-fluoro-3-methoxyphenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 444272
• Molecular Formular: C23H28FN3O4S
• Molecular Mass: 461.5495232
• Monoisotopic Mass: 461.17845561
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)F)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H28FN3O4S/c1-30-19-13-16(3-4-17(19)24)15-25-6-5-18-22(23(29)26-9-11-32-12-10-26)20(31-2)14-21(28)27(18)8-7-25/h3-4,13-14H,5-12,15H2,1-2H3
• InChIKey: KNXWRLNGSRDMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluoro-3-methoxyphenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 3-[(4-fluoro-3-methoxyphenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-(4-fluoro-3-methoxybenzyl)-9-methoxy-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3576618
• LogD (pH = 7.4): 0.7762813
• Log P: 0.8528218
• Molar Refractivity: 125.8386 cm^3
• Polarizability: 47.04497 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -2.57
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3