1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

C28H24F5N3O2+2 — CID 91199334

IUPAC1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESC=Cc1[nH]c[n+]2c1C(=O)OC(C1C3(CC)c4cc(F)c(C(F)(F)F)c(F)c4-c4cc(C)cc[n+]4C13C=C)C2
InChIInChI=1S/C28H23F5N3O2/c1-5-17-23-25(37)38-19(12-35(23)13-34-17)24-26(6-2)15-11-16(29)21(28(31,32)33)22(30)20(15)18-10-14(4)8-9-36(18)27(24,26)7-3/h5,7-11,13,19,24H,1,3,6,12H2,2,4H3/q+1/p+1
InChIKeySUEAOKHFASWTQN-UHFFFAOYSA-O
MW529.51 g/mol
LogP4.92
Rot. Bonds4

About 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91199334) has the molecular formula C28H24F5N3O2+2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91199334
Molecular FormulaC28H24F5N3O2+2
Molecular Weight529.51 g/mol
Exact Mass529.18
IUPAC Name1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESC=Cc1[nH]c[n+]2c1C(=O)OC(C1C3(CC)c4cc(F)c(C(F)(F)F)c(F)c4-c4cc(C)cc[n+]4C13C=C)C2
InChIInChI=1S/C28H23F5N3O2/c1-5-17-23-25(37)38-19(12-35(23)13-34-17)24-26(6-2)15-11-16(29)21(28(31,32)33)22(30)20(15)18-10-14(4)8-9-36(18)27(24,26)7-3/h5,7-11,13,19,24H,1,3,6,12H2,2,4H3/q+1/p+1
InChIKeySUEAOKHFASWTQN-UHFFFAOYSA-O
XLogP4.92
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one with MolForge

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Related Compounds

3-[2,4-Diethyl-7,9-difluoro-13-methoxy-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90690020
6-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 90888177
6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 90896397
3-(7,9-Difluoro-4,13-dimethyl-2-prop-1-en-2-yl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90966543
6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91085695
3-[6-Ethenyl-6-ethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91174600
6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91219238
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
6-[7,9-difluoro-4-methyl-2-prop-1-en-2-yl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91228393
6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91292138
[7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate
CID 91360163
6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91393892

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (CID 91199334) is 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is C=Cc1[nH]c[n+]2c1C(=O)OC(C1C3(CC)c4cc(F)c(C(F)(F)F)c(F)c4-c4cc(C)cc[n+]4C13C=C)C2.
What is the InChIKey of 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is SUEAOKHFASWTQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23F5N3O2/c1-5-17-23-25(37)38-19(12-35(23)13-34-17)24-26(6-2)15-11-16(29)21(28(31,32)33)22(30)20(15)18-10-14(4)8-9-36(18)27(24,26)7-3/h5,7-11,13,19,24H,1,3,6,12H2,2,4H3/q+1/p+1.
What are the key properties of 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 529.51 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91199334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).