1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-8-one

• ChemBase ID: 187613
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: N12C3=C(C(=O)CC1c1c(CC2)cccc1)CCCC3
• Canonical SMILES: O=C1CC2N(C3=C1CCCC3)CCc1c2cccc1
• InChI: InChI=1S/C17H19NO/c19-17-11-16-13-6-2-1-5-12(13)9-10-18(16)15-8-4-3-7-14(15)17/h1-2,5-6,16H,3-4,7-11H2
• InChIKey: DQGJCVQOGLJWMY-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-tetraen-8-one
• IUPAC Traditional name: 1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-8-one

Database IDs

• PubChem SID: 164243523
• PubChem CID: 289280

CALCULATED PROPERTIES

• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.417133
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0968041
• LogD (pH = 7.4): 3.1267014
• Log P: 3.1843333
• Molar Refractivity: 77.7787 cm^3
• Polarizability: 29.294191 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds