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

C24H20F5N3O2+2 — CID 91016330

IUPAC3-[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
SMILESCCC1(CC)C(=c2oc(=O)c3c[nH+]cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C24H19F5N3O2/c1-4-23(5-2)18(21-31-11-30-10-16(31)22(33)34-21)13-9-14(25)19(24(27,28)29)20(26)17(13)15-8-12(3)6-7-32(15)23/h6-11H,4-5H2,1-3H3/q+1/p+1
InChIKeyIDDXGOAYGBBWDY-UHFFFAOYSA-O
MW477.43 g/mol
LogP3.71
Rot. Bonds2

About 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

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 (PubChem CID 91016330) has the molecular formula C24H20F5N3O2+2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID91016330
Molecular FormulaC24H20F5N3O2+2
Molecular Weight477.43 g/mol
Exact Mass477.15
IUPAC Name3-[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
SMILESCCC1(CC)C(=c2oc(=O)c3c[nH+]cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C24H19F5N3O2/c1-4-23(5-2)18(21-31-11-30-10-16(31)22(33)34-21)13-9-14(25)19(24(27,28)29)20(26)17(13)15-8-12(3)6-7-32(15)23/h6-11H,4-5H2,1-3H3/q+1/p+1
InChIKeyIDDXGOAYGBBWDY-UHFFFAOYSA-O
XLogP3.71
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
3-[2-Ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90694824
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
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
[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate
CID 90893262
[2,4-diethyl-7,9-difluoro-13-hexyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]methyl 3-methyl-1H-imidazol-3-ium-2-carboxylate
CID 90951414
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)C(=c2oc(=O)c3c[nH+]cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21.
What is the InChIKey of 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?
The InChIKey is IDDXGOAYGBBWDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19F5N3O2/c1-4-23(5-2)18(21-31-11-30-10-16(31)22(33)34-21)13-9-14(25)19(24(27,28)29)20(26)17(13)15-8-12(3)6-7-32(15)23/h6-11H,4-5H2,1-3H3/q+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 477.43 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91016330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).