(15S)-13-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 198046
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@H]2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C20H17N3O3/c1-26-18-9-5-4-8-16(18)23-19(24)17-10-13-12-6-2-3-7-14(12)21-15(13)11-22(17)20(23)25/h2-9,17,21H,10-11H2,1H3/t17-/m0/s1
• InChIKey: AZYDTKKYDGXUES-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164253956
• PubChem CID: 7084153

CALCULATED PROPERTIES

• Acid pKa: 12.959276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4924998
• LogD (pH = 7.4): 2.4924986
• Log P: 2.4924998
• Molar Refractivity: 95.7118 cm^3
• Polarizability: 37.784264 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