1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione

• ChemBase ID: 184504
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: N12C3=C(C(=O)CC1c1c(CC2)cccc1)C(=O)CCC3
• Canonical SMILES: O=C1CC2N(C3=C1C(=O)CCC3)CCc1c2cccc1
• InChI: InChI=1S/C17H17NO2/c19-15-7-3-6-13-17(15)16(20)10-14-12-5-2-1-4-11(12)8-9-18(13)14/h1-2,4-5,14H,3,6-10H2
• InChIKey: DUGPXYUBYPNCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraene-6,8-dione
• IUPAC Traditional name: 1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraene-6,8-dione

Database IDs

• PubChem SID: 164240414
• PubChem CID: 3319148

CALCULATED PROPERTIES

• Acid pKa: 17.37181
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4881723
• LogD (pH = 7.4): 2.516674
• Log P: 2.5170498
• Molar Refractivity: 78.4719 cm^3
• Polarizability: 29.354809 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds