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

• ChemBase ID: 195592
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C21H17N3O3/c1-12(25)13-6-8-14(9-7-13)24-20(26)19-10-16-15-4-2-3-5-17(15)22-18(16)11-23(19)21(24)27/h2-9,19,22H,10-11H2,1H3/t19-/m0/s1
• InChIKey: VKVUOACVFAFBLF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-acetylphenyl)-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)-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: 164251502
• PubChem CID: 7083477

CALCULATED PROPERTIES

• Acid pKa: 12.968514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2078187
• LogD (pH = 7.4): 2.2078176
• Log P: 2.2078187
• Molar Refractivity: 99.6514 cm^3
• Polarizability: 38.999226 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds