6-acetyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

• ChemBase ID: 223238
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: n12c3c(c4c1cccc4)CCN(C3CCC2=O)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c3C1CCC(=O)n3c1c2cccc1
• InChI: InChI=1S/C16H16N2O2/c1-10(19)17-9-8-12-11-4-2-3-5-13(11)18-15(20)7-6-14(17)16(12)18/h2-5,14H,6-9H2,1H3
• InChIKey: QZSOSBOWBWLUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-2-one
• IUPAC Traditional name: 6-acetyl-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-2-one

Database IDs

• PubChem SID: 164279148
• PubChem CID: 43840616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8067672
• LogD (pH = 7.4): 0.8067677
• Log P: 0.8067677
• Molar Refractivity: 74.9813 cm^3
• Polarizability: 30.065277 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds