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

C25H20F5N3O2+2 — CID 91174600

IUPAC3-[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
SMILESC=CC1(CC)C(=c2oc(=O)c3c(C)[nH+]cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C25H19F5N3O2/c1-5-24(6-2)18(22-32-11-31-13(4)21(32)23(34)35-22)14-10-15(26)19(25(28,29)30)20(27)17(14)16-9-12(3)7-8-33(16)24/h5,7-11H,1,6H2,2-4H3/q+1/p+1
InChIKeyWVBIEBZPELVLJS-UHFFFAOYSA-O
MW489.44 g/mol
LogP3.80
Rot. Bonds2

About 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

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 (PubChem CID 91174600) has the molecular formula C25H20F5N3O2+2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID91174600
Molecular FormulaC25H20F5N3O2+2
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name3-[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
SMILESC=CC1(CC)C(=c2oc(=O)c3c(C)[nH+]cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C25H19F5N3O2/c1-5-24(6-2)18(22-32-11-31-13(4)21(32)23(34)35-22)14-10-15(26)19(25(28,29)30)20(27)17(14)16-9-12(3)7-8-33(16)24/h5,7-11H,1,6H2,2-4H3/q+1/p+1
InChIKeyWVBIEBZPELVLJS-UHFFFAOYSA-O
XLogP3.80
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-(trifluoromethyl)phenyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-imidazole-4-carboxylate
CID 11627439
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
3-[7-Ethyl-9,11-difluoro-2-methyl-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90703545
5-(4-Ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90712701
5-[6,6-Diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90745095
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90758733
5-[9,11-Difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90765014
3-[6-Ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90954619
3-(6-Ethyl-9,11-difluoro-2-methoxy-6-methylbenzo[a]quinolizin-5-ium-7-ylidene)-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90961944
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
5-[7,7-Bis(ethenyl)-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90996650
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91016330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1(CC)C(=c2oc(=O)c3c(C)[nH+]cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21.
What is the InChIKey of 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?
The InChIKey is WVBIEBZPELVLJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19F5N3O2/c1-5-24(6-2)18(22-32-11-31-13(4)21(32)23(34)35-22)14-10-15(26)19(25(28,29)30)20(27)17(14)16-9-12(3)7-8-33(16)24/h5,7-11H,1,6H2,2-4H3/q+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 489.44 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91174600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).