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

• ChemBase ID: 203136
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H23N3O3/c1-3-29-19-11-7-5-9-15(19)22-21-16(14-8-4-6-10-17(14)24-21)12-18-23(28)25(2)13-20(27)26(18)22/h4-11,18,22,24H,3,12-13H2,1-2H3/t18-,22?/m0/s1
• InChIKey: CONFCMCCTXKQDG-HXBUSHRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-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-(2-ethoxyphenyl)-6-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: 164259046
• PubChem CID: 16400555

CALCULATED PROPERTIES

• Acid pKa: 15.167796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2152436
• LogD (pH = 7.4): 2.2152436
• Log P: 2.2152436
• Molar Refractivity: 109.5265 cm^3
• Polarizability: 43.324387 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds