(8S)-6-[2-(2-fluorophenyl)ethyl]-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: 202474
• Molecular Formular: C29H26FN3O2
• Molecular Mass: 467.5340432
• Monoisotopic Mass: 467.20090531
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1c(F)cccc1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1N(CCc2ccccc2F)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26FN3O2/c1-18-8-2-4-10-20(18)28-27-22(21-11-5-7-13-24(21)31-27)16-25-29(35)32(17-26(34)33(25)28)15-14-19-9-3-6-12-23(19)30/h2-13,25,28,31H,14-17H2,1H3/t25-,28?/m0/s1
• InChIKey: VGXHTLYWSMTUNU-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(2-fluorophenyl)ethyl]-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-[2-(2-fluorophenyl)ethyl]-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: 164258384
• PubChem CID: 16400176

CALCULATED PROPERTIES

• Acid pKa: 15.169723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6853647
• LogD (pH = 7.4): 4.6853647
• Log P: 4.6853647
• Molar Refractivity: 132.9399 cm^3
• Polarizability: 51.816616 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