13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one

• ChemBase ID: 184881
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: C123N(c4c(C1(C)CCCC3)cccc4)CCC(=O)N2
• Canonical SMILES: O=C1CCN2C3(N1)CCCCC3(C)c1c2cccc1
• InChI: InChI=1S/C16H20N2O/c1-15-9-4-5-10-16(15)17-14(19)8-11-18(16)13-7-3-2-6-12(13)15/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,19)
• InChIKey: OFQFGAACEWFNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methyl-2,6-diazatetracyclo[11.4.0.0^1,^6.0^7,^1^2]heptadeca-7,9,11-trien-3-one
• IUPAC Traditional name: 13-methyl-2,6-diazatetracyclo[11.4.0.0^1,^6.0^7,^1^2]heptadeca-7,9,11-trien-3-one

Database IDs

• PubChem SID: 164240791
• PubChem CID: 3796401

CALCULATED PROPERTIES

• Acid pKa: 11.613574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0160127
• LogD (pH = 7.4): 3.0159895
• Log P: 3.0160131
• Molar Refractivity: 75.2268 cm^3
• Polarizability: 28.901161 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds