11,13-dimethyl-5-(2-methylprop-2-en-1-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 222433
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12c(c3c(o2)nc(cc3C)C)ncn(c1=O)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c(c1=O)oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C15H15N3O2/c1-8(2)6-18-7-16-12-11-9(3)5-10(4)17-14(11)20-13(12)15(18)19/h5,7H,1,6H2,2-4H3
• InChIKey: MKZSDIIGHLNQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,13-dimethyl-5-(2-methylprop-2-en-1-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 11,13-dimethyl-5-(2-methylprop-2-en-1-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Database IDs

• PubChem SID: 164278343
• PubChem CID: 39378088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7967265
• LogD (pH = 7.4): 1.7967346
• Log P: 1.7967347
• Molar Refractivity: 77.3878 cm^3
• Polarizability: 28.47047 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds