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

• ChemBase ID: 200686
• Molecular Formular: C28H24FN3O3
• Molecular Mass: 469.5068632
• Monoisotopic Mass: 469.18016986
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(F)cc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C28H24FN3O3/c1-35-20-6-4-5-18(13-20)27-26-22(21-7-2-3-8-23(21)30-26)14-24-28(34)31(16-25(33)32(24)27)15-17-9-11-19(29)12-10-17/h2-13,24,27,30H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: WILNTMVDALUTTQ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164256596
• PubChem CID: 16399689

CALCULATED PROPERTIES

• Acid pKa: 15.169898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7256107
• LogD (pH = 7.4): 3.7256107
• Log P: 3.7256107
• Molar Refractivity: 129.6069 cm^3
• Polarizability: 50.720932 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds