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

• ChemBase ID: 201802
• Molecular Formular: C30H28FN3O4
• Molecular Mass: 513.5594232
• Monoisotopic Mass: 513.20638461
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(F)cc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H28FN3O4/c1-37-25-12-9-19(15-26(25)38-2)29-28-22(21-5-3-4-6-23(21)32-28)16-24-30(36)33(17-27(35)34(24)29)14-13-18-7-10-20(31)11-8-18/h3-12,15,24,29,32H,13-14,16-17H2,1-2H3/t24-,29?/m0/s1
• InChIKey: SQAVJMUKFZOGSX-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-6-[2-(4-fluorophenyl)ethyl]-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)-2-(3,4-dimethoxyphenyl)-6-[2-(4-fluorophenyl)ethyl]-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: 164257712
• PubChem CID: 16399934

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8566005
• LogD (pH = 7.4): 3.8566005
• Log P: 3.8566005
• Molar Refractivity: 140.8251 cm^3
• Polarizability: 55.08593 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds