5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

C26H24F5N3O2+2 — CID 91219535

About 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (PubChem CID 91219535) has the molecular formula C26H24F5N3O2+2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one.

Molecular Properties

• Compound Name: 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
• PubChem CID: 91219535
• Molecular Formula: C26H24F5N3O2+2
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.18
• IUPAC Name: 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
• SMILES: Cc1n2c(c[n+]1C)C(=O)OCC2CC1C2(C)c3cc(F)c(C(F)(F)F)c(F)c3-c3cccc[n+]3C12C
• InChI: InChI=1S/C26H24F5N3O2/c1-13-32(4)11-18-23(35)36-12-14(34(13)18)9-19-24(2)15-10-16(27)21(26(29,30)31)22(28)20(15)17-7-5-6-8-33(17)25(19,24)3/h5-8,10-11,14,19H,9,12H2,1-4H3/q+2
• InChIKey: YQLGWJFDTYDYKS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 38.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

The IUPAC name of 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (CID 91219535) is 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one.

What is the SMILES notation for 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

The canonical SMILES for 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is Cc1n2c(c[n+]1C)C(=O)OCC2CC1C2(C)c3cc(F)c(C(F)(F)F)c(F)c3-c3cccc[n+]3C12C.

What is the InChIKey of 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

The InChIKey is YQLGWJFDTYDYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N3O2/c1-13-32(4)11-18-23(35)36-12-14(34(13)18)9-19-24(2)15-10-16(27)21(26(29,30)31)22(28)20(15)17-7-5-6-8-33(17)25(19,24)3/h5-8,10-11,14,19H,9,12H2,1-4H3/q+2.

What are the key properties of 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one has a molecular weight of 505.49 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7,9-difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is sourced from PubChem (CID 91219535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).