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

• ChemBase ID: 204868
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1occc1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(Cc2ccco2)C(=O)[C@H]2N1C(c1ccccc1C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H23N3O3/c1-16-7-2-3-9-18(16)25-24-20(19-10-4-5-11-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-17-8-6-12-32-17/h2-12,22,25,27H,13-15H2,1H3/t22-,25?/m0/s1
• InChIKey: WKXAEZOMOOQBKK-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(furan-2-ylmethyl)-2-(2-methylphenyl)-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-(furan-2-ylmethyl)-2-(2-methylphenyl)-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: 164260778
• PubChem CID: 16401231

CALCULATED PROPERTIES

• Acid pKa: 15.1697035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.314248
• LogD (pH = 7.4): 3.314248
• Log P: 3.314248
• Molar Refractivity: 120.3594 cm^3
• Polarizability: 47.187256 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds