13,13-dimethyl-6-(2-methylprop-2-en-1-yl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-7-one

• ChemBase ID: 220537
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12c(=O)n(cnc1nc1c(c2)COC(C1)(C)C)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c(c1=O)cc1c(n2)CC(OC1)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-10(2)7-19-9-17-14-12(15(19)20)5-11-8-21-16(3,4)6-13(11)18-14/h5,9H,1,6-8H2,2-4H3
• InChIKey: AFVLGCDYSREJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,13-dimethyl-6-(2-methylprop-2-en-1-yl)-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one
• IUPAC Traditional name: 13,13-dimethyl-6-(2-methylprop-2-en-1-yl)-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one

Database IDs

• PubChem SID: 164276447
• PubChem CID: 17572334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9424531
• LogD (pH = 7.4): 1.9424545
• Log P: 1.9424545
• Molar Refractivity: 82.7533 cm^3
• Polarizability: 30.30967 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds