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

• ChemBase ID: 205459
• Molecular Formular: C30H28FN3O4
• Molecular Mass: 513.5594232
• Monoisotopic Mass: 513.20638461
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(F)cc1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C30H28FN3O4/c1-3-38-25-13-10-19(14-26(25)37-2)29-28-22(21-6-4-5-7-23(21)32-28)15-24-30(36)33(17-27(35)34(24)29)16-18-8-11-20(31)12-9-18/h4-14,24,29,32H,3,15-17H2,1-2H3/t24-,29?/m0/s1
• InChIKey: ZWKBVIXTYLRQAD-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-[(4-fluorophenyl)methyl]-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-(4-ethoxy-3-methoxyphenyl)-6-[(4-fluorophenyl)methyl]-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: 164261369
• PubChem CID: 16401382

CALCULATED PROPERTIES

• Acid pKa: 15.169897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9247472
• LogD (pH = 7.4): 3.9247472
• Log P: 3.9247472
• Molar Refractivity: 140.8187 cm^3
• Polarizability: 55.083717 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