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

C26H24F5N3O2+2 — CID 90703545

About 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

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 (PubChem CID 90703545) has the molecular formula C26H24F5N3O2+2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90703545
• Molecular Formula: C26H24F5N3O2+2
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.18
• IUPAC Name: 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
• SMILES: CCCC1(CC)C(=c2oc(=O)c3c[nH+]c(C)n23)[n+]2ccc(C)cc2-c2c1cc(F)c(C(F)(F)F)c2F
• InChI: InChI=1S/C26H23F5N3O2/c1-5-8-25(6-2)15-11-16(27)20(26(29,30)31)21(28)19(15)17-10-13(3)7-9-33(17)22(25)23-34-14(4)32-12-18(34)24(35)36-23/h7,9-12H,5-6,8H2,1-4H3/q+1/p+1
• InChIKey: UZSVFKZDAXGMNI-UHFFFAOYSA-O
• XLogP: 4.41
• TPSA: 52.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.41
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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCC1(CC)C(=c2oc(=O)c3c[nH+]c(C)n23)[n+]2ccc(C)cc2-c2c1cc(F)c(C(F)(F)F)c2F.

What is the InChIKey of 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?

The InChIKey is UZSVFKZDAXGMNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F5N3O2/c1-5-8-25(6-2)15-11-16(27)20(26(29,30)31)21(28)19(15)17-10-13(3)7-9-33(17)22(25)23-34-14(4)32-12-18(34)24(35)36-23/h7,9-12H,5-6,8H2,1-4H3/q+1/p+1.

What are the key properties of 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?

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 has a molecular weight of 505.49 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90703545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).