(15S)-13-(4-acetylphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 191472
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C23H21N3O3/c1-13(27)14-8-10-15(11-9-14)25-21(28)19-12-17-16-6-4-5-7-18(16)24-20(17)23(2,3)26(19)22(25)29/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
• InChIKey: RTRPDZRDKJBVKU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-acetylphenyl)-10,10-dimethyl-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-(4-acetylphenyl)-10,10-dimethyl-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: 164247382
• PubChem CID: 7079454

CALCULATED PROPERTIES

• Acid pKa: 12.935912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9049704
• LogD (pH = 7.4): 2.904969
• Log P: 2.9049704
• Molar Refractivity: 108.7084 cm^3
• Polarizability: 42.68345 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds