(8S)-2-(2-methoxyphenyl)-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: 204430
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H21N3O3/c1-24-12-19(26)25-17(22(24)27)11-15-13-7-3-5-9-16(13)23-20(15)21(25)14-8-4-6-10-18(14)28-2/h3-10,17,21,23H,11-12H2,1-2H3/t17-,21?/m0/s1
• InChIKey: WVAQDJIZCJOJTB-PBVYKCSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-methoxyphenyl)-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-methoxyphenyl)-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: 164260340
• PubChem CID: 16401133

CALCULATED PROPERTIES

• Acid pKa: 15.167796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8584356
• LogD (pH = 7.4): 1.8584356
• Log P: 1.8584356
• Molar Refractivity: 104.7779 cm^3
• Polarizability: 41.4815 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds