4-(propan-2-yl)-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-13-one

• ChemBase ID: 256683
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12n(ncc2cc2c(n1)C(=O)OCC2)C(C)C
• Canonical SMILES: O=C1OCCc2c1nc1c(c2)cnn1C(C)C
• InChI: InChI=1S/C12H13N3O2/c1-7(2)15-11-9(6-13-15)5-8-3-4-17-12(16)10(8)14-11/h5-7H,3-4H2,1-2H3
• InChIKey: ZPBGNXHOCLPLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-12-oxa-2,4,5-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-13-one
• IUPAC Traditional name: 4-isopropyl-12-oxa-2,4,5-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-13-one
• Synonyms: 1-isopropyl-5,6-dihydropyrano[3,4-b]pyrazolo[4,3-e]pyridin-8(1H)-one

Database IDs

• MDL Number: MFCD11099436
• PubChem SID: 164312593
• PubChem CID: 39869593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5723629
• LogD (pH = 7.4): 1.5723721
• Log P: 1.5723722
• Molar Refractivity: 73.2151 cm^3
• Polarizability: 24.079466 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%