4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium

C25H24FN6O2+ — CID 91476438

About 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium

4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium (PubChem CID 91476438) has the molecular formula C25H24FN6O2+ and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium
• PubChem CID: 91476438
• Molecular Formula: C25H24FN6O2+
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium
• SMILES: Cc1cn(-c2ccc(C=C3OCCN4C3=[N+](C)CCN4c3ccc(F)cc3)c3ocnc23)cn1
• InChI: InChI=1S/C25H24FN6O2/c1-17-14-30(15-27-17)21-8-3-18(24-23(21)28-16-34-24)13-22-25-29(2)9-10-31(32(25)11-12-33-22)20-6-4-19(26)5-7-20/h3-8,13-16H,9-12H2,1-2H3/q+1
• InChIKey: QVYOQFAGVOGDHF-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 62.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium?

The IUPAC name of 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium (CID 91476438) is 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium.

What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium?

The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium is Cc1cn(-c2ccc(C=C3OCCN4C3=[N+](C)CCN4c3ccc(F)cc3)c3ocnc23)cn1.

What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium?

The InChIKey is QVYOQFAGVOGDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN6O2/c1-17-14-30(15-27-17)21-8-3-18(24-23(21)28-16-34-24)13-22-25-29(2)9-10-31(32(25)11-12-33-22)20-6-4-19(26)5-7-20/h3-8,13-16H,9-12H2,1-2H3/q+1.

What are the key properties of 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium?

4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium has a molecular weight of 459.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium is sourced from PubChem (CID 91476438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).