3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

C27H26F5N3O3+2 — CID 91225913

IUPAC3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
SMILESCCCC1(CC)C(=c2oc(=O)c3c[n+](C)c(C)n23)[n+]2ccc(OC)cc2-c2c1cc(F)c(C(F)(F)F)c2F
InChIInChI=1S/C27H26F5N3O3/c1-6-9-26(7-2)16-12-17(28)21(27(30,31)32)22(29)20(16)18-11-15(37-5)8-10-34(18)23(26)24-35-14(3)33(4)13-19(35)25(36)38-24/h8,10-13H,6-7,9H2,1-5H3/q+2
InChIKeyTXQNFGFEAIIBIN-UHFFFAOYSA-N
MW535.51 g/mol
LogP4.12
Rot. Bonds4

About 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 91225913) has the molecular formula C27H26F5N3O3+2 and a molecular weight of 535.51 g/mol. Its IUPAC name is 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.

Molecular Properties

Compound Name3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
PubChem CID91225913
Molecular FormulaC27H26F5N3O3+2
Molecular Weight535.51 g/mol
Exact Mass535.19
IUPAC Name3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
SMILESCCCC1(CC)C(=c2oc(=O)c3c[n+](C)c(C)n23)[n+]2ccc(OC)cc2-c2c1cc(F)c(C(F)(F)F)c2F
InChIInChI=1S/C27H26F5N3O3/c1-6-9-26(7-2)16-12-17(28)21(27(30,31)32)22(29)20(16)18-11-15(37-5)8-10-34(18)23(26)24-35-14(3)33(4)13-19(35)25(36)38-24/h8,10-13H,6-7,9H2,1-5H3/q+2
InChIKeyTXQNFGFEAIIBIN-UHFFFAOYSA-N
XLogP4.12
TPSA51.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
CID 66546272
3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]imidazole-4-carboxylic acid
CID 66546645
2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyridin-2-yl]-3-methylimidazole-4-carboxylic acid
CID 66547175
2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
CID 89432129
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
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
6-(6,6-Diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 90766535
2,4-Diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
CID 90875972
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-(7-Ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90960140
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

Frequently Asked Questions

What is the IUPAC name of 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
The IUPAC name of 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 91225913) is 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.
What is the SMILES notation for 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
The canonical SMILES for 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is CCCC1(CC)C(=c2oc(=O)c3c[n+](C)c(C)n23)[n+]2ccc(OC)cc2-c2c1cc(F)c(C(F)(F)F)c2F.
What is the InChIKey of 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
The InChIKey is TXQNFGFEAIIBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N3O3/c1-6-9-26(7-2)16-12-17(28)21(27(30,31)32)22(29)20(16)18-11-15(37-5)8-10-34(18)23(26)24-35-14(3)33(4)13-19(35)25(36)38-24/h8,10-13H,6-7,9H2,1-5H3/q+2.
What are the key properties of 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one has a molecular weight of 535.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is sourced from PubChem (CID 91225913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).