2-{5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraen-13-yl}acetamide

• ChemBase ID: 186997
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12n3c4c(c(=O)c1CCC2N(CC(=O)N)CC3)cc(cc4)C
• Canonical SMILES: NC(=O)CN1CCn2c3C1CCc3c(=O)c1c2ccc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-10-2-4-13-12(8-10)17(22)11-3-5-14-16(11)20(13)7-6-19(14)9-15(18)21/h2,4,8,14H,3,5-7,9H2,1H3,(H2,18,21)
• InChIKey: XECDESXLYIHNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-13-yl}acetamide
• IUPAC Traditional name: 2-{5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-13-yl}acetamide

Database IDs

• PubChem SID: 164242907
• PubChem CID: 3090942

CALCULATED PROPERTIES

• Acid pKa: 15.806792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8889869
• LogD (pH = 7.4): 1.0858738
• Log P: 1.0890621
• Molar Refractivity: 86.2188 cm^3
• Polarizability: 32.004574 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds