4-benzyl-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,5,8-tetraen-7-one

• ChemBase ID: 184735
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(c(=O)ncn1Cc1ccccc1)cc1c(n2)CC(OC1)(C)C
• Canonical SMILES: O=c1ncn(c2c1cc1COC(Cc1n2)(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-19(2)9-16-14(11-24-19)8-15-17(21-16)22(12-20-18(15)23)10-13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
• InChIKey: JOGFZPDOVVJSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240645
• PubChem CID: 928768

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.356115
• LogD (pH = 7.4): 2.3578286
• Log P: 2.3578506
• Molar Refractivity: 92.8259 cm^3
• Polarizability: 34.81512 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds