(15S)-13-ethyl-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: 181967
• Molecular Formular: C21H18FN3OS
• Molecular Mass: 379.4505232
• Monoisotopic Mass: 379.11546143
• SMILES: C1(=S)N2[C@H](C(=O)N1CC)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2
• Canonical SMILES: CCN1C(=O)[C@H]2N(C1=S)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C21H18FN3OS/c1-2-24-20(26)17-11-15-14-5-3-4-6-16(14)23-18(15)19(25(17)21(24)27)12-7-9-13(22)10-8-12/h3-10,17,19,23H,2,11H2,1H3/t17-,19?/m0/s1
• InChIKey: MQPJOMOPKZBFFW-KKFHFHRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-ethyl-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-ethyl-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: 164237877
• PubChem CID: 16395327

CALCULATED PROPERTIES

• Acid pKa: 14.87098
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1658325
• LogD (pH = 7.4): 4.1658325
• Log P: 4.1658325
• Molar Refractivity: 106.7097 cm^3
• Polarizability: 41.986393 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds