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

• ChemBase ID: 206371
• Molecular Formular: C28H24FN3O2
• Molecular Mass: 453.5074632
• Monoisotopic Mass: 453.18525524
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccc(F)cc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24FN3O2/c29-20-12-10-18(11-13-20)14-15-31-17-25(33)32-24(28(31)34)16-22-21-8-4-5-9-23(21)30-26(22)27(32)19-6-2-1-3-7-19/h1-13,24,27,30H,14-17H2/t24-,27?/m0/s1
• InChIKey: HNWQYSCMOQQDNP-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-fluorophenyl)ethyl]-2-phenyl-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-phenyl-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: 164262281
• PubChem CID: 16401595

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.171943
• LogD (pH = 7.4): 4.171943
• Log P: 4.171943
• Molar Refractivity: 127.8987 cm^3
• Polarizability: 50.051266 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