5-chloro-9-(2-fluorophenyl)-15-methyl-12-(morpholine-4-carbonyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase ID: 537161
• Molecular Formular: C25H22ClFN2O3S
• Molecular Mass: 484.9701832
• Monoisotopic Mass: 484.10236947
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(F)cccc2)cc(cc1)Cl)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCOCC1)c1ccccc1F
• InChI: InChI=1S/C25H22ClFN2O3S/c1-15-12-21(30)24(25(31)28-8-10-32-11-9-28)20-14-22(17-4-2-3-5-18(17)27)33-23-13-16(26)6-7-19(23)29(15)20/h2-7,12-13,22H,8-11,14H2,1H3
• InChIKey: DMORFGXNUXSLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-9-(2-fluorophenyl)-15-methyl-12-(morpholine-4-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC Traditional name: 5-chloro-9-(2-fluorophenyl)-15-methyl-12-(morpholine-4-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• Synonyms: 3-chloro-6-(2-fluorophenyl)-11-methyl-8-(4-morpholinylcarbonyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2951584
• LogD (pH = 7.4): 4.295159
• Log P: 4.295159
• Molar Refractivity: 132.1213 cm^3
• Polarizability: 48.89776 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.15
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 2