3-[2-(2-chloro-4-fluorophenyl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 416637
• Molecular Formular: C23H25ClFN3O4S
• Molecular Mass: 493.9787032
• Monoisotopic Mass: 493.1238332
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C23H25ClFN3O4S/c1-32-19-14-21(30)28-7-6-26(20(29)12-15-2-3-16(25)13-17(15)24)5-4-18(28)22(19)23(31)27-8-10-33-11-9-27/h2-3,13-14H,4-12H2,1H3
• InChIKey: CLYIWTLLIPIBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-chloro-4-fluorophenyl)acetyl]-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-[2-(2-chloro-4-fluorophenyl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-[(2-chloro-4-fluorophenyl)acetyl]-9-methoxy-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9512962
• LogD (pH = 7.4): 0.9512988
• Log P: 0.9512988
• Molar Refractivity: 128.5607 cm^3
• Polarizability: 48.0024 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.02
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3