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

• ChemBase ID: 219899
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c12c(ncn(c1=O)CCc1ccccc1)nc1c(c2)COC(C1)(C)C
• Canonical SMILES: O=c1n(CCc2ccccc2)cnc2c1cc1COC(Cc1n2)(C)C
• InChI: InChI=1S/C20H21N3O2/c1-20(2)11-17-15(12-25-20)10-16-18(22-17)21-13-23(19(16)24)9-8-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: ZLROHNDWVJJHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,13-dimethyl-6-(2-phenylethyl)-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-phenylethyl)-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: 164275809
• PubChem CID: 17571771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.980976
• LogD (pH = 7.4): 2.9809775
• Log P: 2.9809775
• Molar Refractivity: 98.6762 cm^3
• Polarizability: 36.453144 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds