14-methyl-16-(methylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 189375
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)NC
• Canonical SMILES: CNc1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3
• InChI: InChI=1S/C18H14N2O2/c1-19-16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20(2)18(16)22/h3-9,19H,1-2H3
• InChIKey: DTIGPJBXPGIKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methyl-16-(methylamino)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 14-methyl-16-(methylamino)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164245285
• PubChem CID: 793884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9290563
• LogD (pH = 7.4): 1.929089
• Log P: 1.9290893
• Molar Refractivity: 94.8648 cm^3
• Polarizability: 31.875978 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds