2-oxo-N-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-6-carboxamide

• ChemBase ID: 223602
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: n12c3c(c4c1cccc4)CCN(C3CCC2=O)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCc2c3C1CCC(=O)n3c1c2cccc1)Nc1ccccc1
• InChI: InChI=1S/C21H19N3O2/c25-19-11-10-18-20-16(15-8-4-5-9-17(15)24(19)20)12-13-23(18)21(26)22-14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,22,26)
• InChIKey: PPMHYNFDZVOBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-phenyl-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene-6-carboxamide
• IUPAC Traditional name: 2-oxo-N-phenyl-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene-6-carboxamide

Database IDs

• PubChem SID: 164279512
• PubChem CID: 43837471

CALCULATED PROPERTIES

• Acid pKa: 13.358586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7144666
• LogD (pH = 7.4): 2.714466
• Log P: 2.7144666
• Molar Refractivity: 100.1131 cm^3
• Polarizability: 38.94994 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds