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

• ChemBase ID: 203020
• Molecular Formular: C28H24FN3O2
• Molecular Mass: 453.5074632
• Monoisotopic Mass: 453.18525524
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(F)cc1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24FN3O2/c1-17-6-2-3-7-20(17)27-26-22(21-8-4-5-9-23(21)30-26)14-24-28(34)31(16-25(33)32(24)27)15-18-10-12-19(29)13-11-18/h2-13,24,27,30H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: DEXXVXMDJJHUOX-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-fluorophenyl)methyl]-2-(2-methylphenyl)-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)-6-[(4-fluorophenyl)methyl]-2-(2-methylphenyl)-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: 164258930
• PubChem CID: 16400491

CALCULATED PROPERTIES

• Acid pKa: 15.169709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3967032
• LogD (pH = 7.4): 4.3967032
• Log P: 4.3967032
• Molar Refractivity: 128.1849 cm^3
• Polarizability: 49.971428 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds