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

• ChemBase ID: 201274
• Molecular Formular: C31H24FN3O2
• Molecular Mass: 489.5395632
• Monoisotopic Mass: 489.18525524
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(F)cccc1)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CN(Cc2ccccc2F)C(=O)[C@H]2N1C(c1cccc3c1cccc3)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C31H24FN3O2/c32-25-14-5-2-9-20(25)17-34-18-28(36)35-27(31(34)37)16-24-22-12-4-6-15-26(22)33-29(24)30(35)23-13-7-10-19-8-1-3-11-21(19)23/h1-15,27,30,33H,16-18H2/t27-,30?/m0/s1
• InChIKey: UDROQVHJDNPRGO-CEBUJLNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(2-fluorophenyl)methyl]-2-(naphthalen-1-yl)-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-fluorophenyl)methyl]-2-(naphthalen-1-yl)-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: 164257184
• PubChem CID: 16399816

CALCULATED PROPERTIES

• Acid pKa: 15.169439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.872759
• LogD (pH = 7.4): 4.872759
• Log P: 4.872759
• Molar Refractivity: 139.5939 cm^3
• Polarizability: 55.74015 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