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

C25H22F5N3O2+2 — CID 90758733

About 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

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 (PubChem CID 90758733) has the molecular formula C25H22F5N3O2+2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90758733
• Molecular Formula: C25H22F5N3O2+2
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.16
• IUPAC Name: 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
• SMILES: CCC1(CC)C(=c2oc(=O)c3c[nH+]c(C)n23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21
• InChI: InChI=1S/C25H21F5N3O2/c1-5-24(6-2)19(22-33-13(4)31-11-17(33)23(34)35-22)14-10-15(26)20(25(28,29)30)21(27)18(14)16-9-12(3)7-8-32(16)24/h7-11H,5-6H2,1-4H3/q+1/p+1
• InChIKey: YTDPPSDLJSBVHT-UHFFFAOYSA-O
• XLogP: 4.02
• TPSA: 52.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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]-5-methylimidazo[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]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 90758733) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1(CC)C(=c2oc(=O)c3c[nH+]c(C)n23)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]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The InChIKey is YTDPPSDLJSBVHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21F5N3O2/c1-5-24(6-2)19(22-33-13(4)31-11-17(33)23(34)35-22)14-10-15(26)20(25(28,29)30)21(27)18(14)16-9-12(3)7-8-32(16)24/h7-11H,5-6H2,1-4H3/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]-5-methylimidazo[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]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one has a molecular weight of 491.46 g/mol, XLogP of 4.02, 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]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is sourced from PubChem (CID 90758733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).