(8S)-6-[2-(4-fluorophenyl)ethyl]-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: 204441
• Molecular Formular: C30H28FN3O2
• Molecular Mass: 481.5606232
• Monoisotopic Mass: 481.21655537
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCc1ccc(F)cc1)c1c([nH]2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C30H28FN3O2/c31-22-13-10-21(11-14-22)16-17-33-19-28(35)34-26(15-12-20-6-2-1-3-7-20)29-24(18-27(34)30(33)36)23-8-4-5-9-25(23)32-29/h1-11,13-14,26-27,32H,12,15-19H2/t26?,27-/m0/s1
• InChIKey: YGOQSQVXXSESTK-GEVKEYJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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: 164260351
• PubChem CID: 16401135

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.905173
• LogD (pH = 7.4): 4.905173
• Log P: 4.905173
• Molar Refractivity: 137.2547 cm^3
• Polarizability: 53.742226 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds