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

• ChemBase ID: 195877
• Molecular Formular: C30H28FN3O2
• Molecular Mass: 481.5606232
• Monoisotopic Mass: 481.21655537
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(F)cc2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H28FN3O2/c1-18(2)20-9-11-21(12-10-20)29-28-24(23-5-3-4-6-25(23)32-28)15-26-30(36)33(17-27(35)34(26)29)16-19-7-13-22(31)14-8-19/h3-14,18,26,29,32H,15-17H2,1-2H3/t26-,29?/m0/s1
• InChIKey: CIIFUZRGTLOEED-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-fluorophenyl)methyl]-2-[4-(propan-2-yl)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-[(4-fluorophenyl)methyl]-2-(4-isopropylphenyl)-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: 164251787
• PubChem CID: 16398675

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.128291
• LogD (pH = 7.4): 5.128291
• Log P: 5.128291
• Molar Refractivity: 137.3345 cm^3
• Polarizability: 53.656048 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds