5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one

C25H24F5N3O3+2 — CID 91153699

IUPAC5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one
SMILESCCC1(C)C(C2OC(=O)c3n(C)c(C)c[n+]32)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(OC)cc[n+]21
InChIInChI=1S/C25H24F5N3O3/c1-6-24(3)18(22-32-11-12(2)31(4)21(32)23(34)36-22)14-10-15(26)19(25(28,29)30)20(27)17(14)16-9-13(35-5)7-8-33(16)24/h7-11,18,22H,6H2,1-5H3/q+2
InChIKeyZIIRJSSRKJRADF-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.47
Rot. Bonds3

About 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one

5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one (PubChem CID 91153699) has the molecular formula C25H24F5N3O3+2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one.

Molecular Properties

Compound Name5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one
PubChem CID91153699
Molecular FormulaC25H24F5N3O3+2
Molecular Weight509.48 g/mol
Exact Mass509.17
IUPAC Name5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one
SMILESCCC1(C)C(C2OC(=O)c3n(C)c(C)c[n+]32)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(OC)cc[n+]21
InChIInChI=1S/C25H24F5N3O3/c1-6-24(3)18(22-32-11-12(2)31(4)21(32)23(34)36-22)14-10-15(26)19(25(28,29)30)20(27)17(14)16-9-13(35-5)7-8-33(16)24/h7-11,18,22H,6H2,1-5H3/q+2
InChIKeyZIIRJSSRKJRADF-UHFFFAOYSA-N
XLogP4.47
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.47
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

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-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
7-(1,2-dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-6,6-diethyl-9,11-difluoro-2-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90892079
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
2,4-Diethyl-7,9-difluoro-6',13-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 90984730
[7,7-Diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate
CID 91148083
6-(6,6-Diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91151717
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
3-(9,11-Difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91230886
6-Ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one
CID 91240005

Frequently Asked Questions

What is the IUPAC name of 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one?
The IUPAC name of 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one (CID 91153699) is 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one.
What is the SMILES notation for 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one?
The canonical SMILES for 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one is CCC1(C)C(C2OC(=O)c3n(C)c(C)c[n+]32)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(OC)cc[n+]21.
What is the InChIKey of 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one?
The InChIKey is ZIIRJSSRKJRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N3O3/c1-6-24(3)18(22-32-11-12(2)31(4)21(32)23(34)36-22)14-10-15(26)19(25(28,29)30)20(27)17(14)16-9-13(35-5)7-8-33(16)24/h7-11,18,22H,6H2,1-5H3/q+2.
What are the key properties of 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one?
5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one has a molecular weight of 509.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one is sourced from PubChem (CID 91153699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).