9-methyl-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione

• ChemBase ID: 224318
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: N12C(=O)c3c(N(C(=O)C1Cc1c2cccc1)C)cccc3
• Canonical SMILES: O=C1N(C)c2ccccc2C(=O)N2C1Cc1c2cccc1
• InChI: InChI=1S/C17H14N2O2/c1-18-14-9-5-3-7-12(14)16(20)19-13-8-4-2-6-11(13)10-15(19)17(18)21/h2-9,15H,10H2,1H3
• InChIKey: POOBEUSEMOJMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-1,9-diazatetracyclo[9.7.0.0^3,^8.0^1^3,^1^8]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione
• IUPAC Traditional name: 9-methyl-1,9-diazatetracyclo[9.7.0.0^3,^8.0^1^3,^1^8]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione

Database IDs

• PubChem SID: 164280228
• PubChem CID: 51052289

CALCULATED PROPERTIES

• Acid pKa: 10.642206
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9841439
• LogD (pH = 7.4): 1.9838985
• Log P: 1.984147
• Molar Refractivity: 79.1821 cm^3
• Polarizability: 30.035007 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds