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

• ChemBase ID: 194035
• Molecular Formular: C25H18FN3OS
• Molecular Mass: 427.4933232
• Monoisotopic Mass: 427.11546143
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)C2N(C1=S)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C25H18FN3OS/c26-16-10-12-17(13-11-16)28-24(30)21-14-19-18-8-4-5-9-20(18)27-22(19)23(29(21)25(28)31)15-6-2-1-3-7-15/h1-13,21,23,27H,14H2
• InChIKey: CFDRDQYPNRWWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-fluorophenyl)-10-phenyl-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: 13-(4-fluorophenyl)-10-phenyl-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: 164249945
• PubChem CID: 2948313

CALCULATED PROPERTIES

• Acid pKa: 13.247392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.466983
• LogD (pH = 7.4): 5.4669824
• Log P: 5.466983
• Molar Refractivity: 121.7387 cm^3
• Polarizability: 47.902603 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