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

• ChemBase ID: 189958
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: N1(C(=O)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)c1ccccc1
• Canonical SMILES: O=C1N2Cc3[nH]c4c(c3CC2C(=O)N1c1ccccc1)cccc4
• InChI: InChI=1S/C19H15N3O2/c23-18-17-10-14-13-8-4-5-9-15(13)20-16(14)11-21(17)19(24)22(18)12-6-2-1-3-7-12/h1-9,17,20H,10-11H2
• InChIKey: BEWLTTITMKHYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-phenyl-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: 13-phenyl-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: 164245868
• PubChem CID: 3566869

CALCULATED PROPERTIES

• Acid pKa: 12.970159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.650171
• LogD (pH = 7.4): 2.65017
• Log P: 2.650171
• Molar Refractivity: 89.2486 cm^3
• Polarizability: 35.271584 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds