9-methyl-6-(4-methylpiperazin-1-yl)-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaene

• ChemBase ID: 54812
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: O1c2nnc(N3CCN(CC3)C)cc2N(c2c1cccc2)C
• Canonical SMILES: CN1CCN(CC1)c1nnc2c(c1)N(C)c1c(O2)cccc1
• InChI: InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3
• InChIKey: SDYYIRPAZHJOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-6-(4-methylpiperazin-1-yl)-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaene
• IUPAC Traditional name: 9-methyl-6-(4-methylpiperazin-1-yl)-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaene
• Synonyms: 5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine

Database IDs

• CAS Number: 24886-52-0
• MDL Number: MFCD00409223
• PubChem SID: 162059575
• PubChem CID: 159977

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28592312
• LogD (pH = 7.4): 1.8575103
• Log P: 2.1105251
• Molar Refractivity: 88.4358 cm^3
• Polarizability: 32.265827 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false