(15S)-13-cyclohexyl-10-(4-fluorophenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 185064
• Molecular Formular: C25H24FN3OS
• Molecular Mass: 433.5409632
• Monoisotopic Mass: 433.16241162
• SMILES: C1(=S)N(C(=O)[C@H]2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccc(cc1)F)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=S)C1CCCCC1
• InChI: InChI=1S/C25H24FN3OS/c26-16-12-10-15(11-13-16)23-22-19(18-8-4-5-9-20(18)27-22)14-21-24(30)28(25(31)29(21)23)17-6-2-1-3-7-17/h4-5,8-13,17,21,23,27H,1-3,6-7,14H2/t21-,23?/m0/s1
• InChIKey: BMOWXGLDTLRSMW-BBQAJUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-cyclohexyl-10-(4-fluorophenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: (15S)-13-cyclohexyl-10-(4-fluorophenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164240974
• PubChem CID: 16396171

CALCULATED PROPERTIES

• Acid pKa: 14.8675585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.608295
• LogD (pH = 7.4): 5.608295
• Log P: 5.608295
• Molar Refractivity: 122.9753 cm^3
• Polarizability: 48.629597 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds