(8S)-2-(4-chlorophenyl)-6-[2-(4-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199134
• Molecular Formular: C28H23ClFN3O2
• Molecular Mass: 487.9525232
• Monoisotopic Mass: 487.14628289
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(F)cc2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C28H23ClFN3O2/c29-19-9-7-18(8-10-19)27-26-22(21-3-1-2-4-23(21)31-26)15-24-28(35)32(16-25(34)33(24)27)14-13-17-5-11-20(30)12-6-17/h1-12,24,27,31H,13-16H2/t24-,27?/m0/s1
• InChIKey: FMUMQSCJKFRDAR-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-chlorophenyl)-6-[2-(4-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-chlorophenyl)-6-[2-(4-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164255044
• PubChem CID: 16399339

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7759876
• LogD (pH = 7.4): 4.7759876
• Log P: 4.7759876
• Molar Refractivity: 132.7035 cm^3
• Polarizability: 51.90962 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds