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

• ChemBase ID: 197777
• Molecular Formular: C29H26FN3O2
• Molecular Mass: 467.5340432
• Monoisotopic Mass: 467.20090531
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)Cc1ccc(F)cc1)c1c([nH]2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26FN3O2/c30-21-13-10-20(11-14-21)17-32-18-27(34)33-25(15-12-19-6-2-1-3-7-19)28-23(16-26(33)29(32)35)22-8-4-5-9-24(22)31-28/h1-11,13-14,25-26,31H,12,15-18H2/t25?,26-/m0/s1
• InChIKey: IDHMXTRPAFNBKE-AMVUTOCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-fluorophenyl)methyl]-2-(2-phenylethyl)-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-phenylethyl)-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: 164253687
• PubChem CID: 16399033

CALCULATED PROPERTIES

• Acid pKa: 15.280319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.616512
• LogD (pH = 7.4): 4.616512
• Log P: 4.616512
• Molar Refractivity: 132.4997 cm^3
• Polarizability: 51.896572 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds