3-imino-13,13-dimethyl-8-phenyl-12-oxa-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),5-trien-9-one

• ChemBase ID: 191715
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c12c(c3c(c(=O)n1c1ccccc1)COC(C3)(C)C)c(=N)[nH]cn2
• Canonical SMILES: N=c1[nH]cnc2c1c1CC(C)(C)OCc1c(=O)n2c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-18(2)8-12-13(9-24-18)17(23)22(11-6-4-3-5-7-11)16-14(12)15(19)20-10-21-16/h3-7,10H,8-9H2,1-2H3,(H2,19,20,21)
• InChIKey: KZICYUDNJKDUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-imino-13,13-dimethyl-8-phenyl-12-oxa-4,6,8-triazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),5-trien-9-one
• IUPAC Traditional name: 3-imino-13,13-dimethyl-8-phenyl-12-oxa-4,6,8-triazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),5-trien-9-one

Database IDs

• PubChem SID: 164247625
• PubChem CID: 905923

CALCULATED PROPERTIES

• Acid pKa: 10.565327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29893994
• LogD (pH = 7.4): 1.0225514
• Log P: 1.1757618
• Molar Refractivity: 110.5498 cm^3
• Polarizability: 34.23744 Å^3
• Polar Surface Area: 77.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds