3-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one

C23H18F5N3O2+2 — CID 91173380

About 3-[6,6-diethyl-9,11-difluoro-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-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 91173380) has the molecular formula C23H18F5N3O2+2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 3-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one.

Molecular Properties

• Compound Name: 3-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
• PubChem CID: 91173380
• Molecular Formula: C23H18F5N3O2+2
• Molecular Weight: 463.41 g/mol
• Exact Mass: 463.13
• IUPAC Name: 3-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
• SMILES: CCC1(CC)C(=c2oc(=O)c3c[nH+]cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cccc[n+]21
• InChI: InChI=1S/C23H17F5N3O2/c1-3-22(4-2)17(20-30-11-29-10-15(30)21(32)33-20)12-9-13(24)18(23(26,27)28)19(25)16(12)14-7-5-6-8-31(14)22/h5-11H,3-4H2,1-2H3/q+1/p+1
• InChIKey: GKQHRRZMPUWTRK-UHFFFAOYSA-O
• XLogP: 3.40
• TPSA: 52.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	3.40
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-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-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 91173380) is 3-[6,6-diethyl-9,11-difluoro-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-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-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-c2cccc[n+]21.

What is the InChIKey of 3-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The InChIKey is GKQHRRZMPUWTRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17F5N3O2/c1-3-22(4-2)17(20-30-11-29-10-15(30)21(32)33-20)12-9-13(24)18(23(26,27)28)19(25)16(12)14-7-5-6-8-31(14)22/h5-11H,3-4H2,1-2H3/q+1/p+1.

What are the key properties of 3-[6,6-diethyl-9,11-difluoro-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-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 463.41 g/mol, XLogP of 3.40, 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-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 91173380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).