(8S)-2-(2,5-dimethoxyphenyl)-6-[2-(2-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: 199811
• Molecular Formular: C30H28FN3O4
• Molecular Mass: 513.5594232
• Monoisotopic Mass: 513.20638461
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1c(F)cccc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccccc1F)OC
• InChI: InChI=1S/C30H28FN3O4/c1-37-19-11-12-26(38-2)22(15-19)29-28-21(20-8-4-6-10-24(20)32-28)16-25-30(36)33(17-27(35)34(25)29)14-13-18-7-3-5-9-23(18)31/h3-12,15,25,29,32H,13-14,16-17H2,1-2H3/t25-,29?/m0/s1
• InChIKey: ABUKHAMSMMRVKI-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-[2-(2-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-(2,5-dimethoxyphenyl)-6-[2-(2-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: 164255721
• PubChem CID: 16399486

CALCULATED PROPERTIES

• Acid pKa: 15.16775
• 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: 55.083664 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