4-[2-(4-fluorophenyl)ethyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 522654
• Molecular Formular: C22H24FN3O2S
• Molecular Mass: 413.5082632
• Monoisotopic Mass: 413.15732624
• SMILES: c12c(ncn(c2=O)CCc2ccc(F)cc2)sc2c1CCC(C2)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCOCC1
• InChI: InChI=1S/C22H24FN3O2S/c23-16-3-1-15(2-4-16)7-8-26-14-24-21-20(22(26)27)18-6-5-17(13-19(18)29-21)25-9-11-28-12-10-25/h1-4,14,17H,5-13H2
• InChIKey: PDSCIQYDONCDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)ethyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)ethyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(4-fluorophenyl)ethyl]-7-(4-morpholinyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3638394
• LogD (pH = 7.4): 3.6290112
• Log P: 3.7389133
• Molar Refractivity: 113.4933 cm^3
• Polarizability: 41.96678 Å^3
• Polar Surface Area: 45.14 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: 3.03
• LOG S: -3.79
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4