1-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}propan-2-one

• ChemBase ID: 185595
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC2)CC(=O)C
• Canonical SMILES: CC(=O)CN1CCn2c3C1CCCc3c1c2ccc(c1)C
• InChI: InChI=1S/C18H22N2O/c1-12-6-7-16-15(10-12)14-4-3-5-17-18(14)20(16)9-8-19(17)11-13(2)21/h6-7,10,17H,3-5,8-9,11H2,1-2H3
• InChIKey: GQGLLSNQXNYARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}propan-2-one
• IUPAC Traditional name: 1-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}propan-2-one

Database IDs

• PubChem SID: 164241505
• PubChem CID: 488171

CALCULATED PROPERTIES

• Acid pKa: 18.478258
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0460825
• LogD (pH = 7.4): 3.29116
• Log P: 3.2953799
• Molar Refractivity: 85.3511 cm^3
• Polarizability: 33.8897 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds