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

C23H21F2N3O3+2 — CID 90961944

About 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

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 (PubChem CID 90961944) has the molecular formula C23H21F2N3O3+2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90961944
• Molecular Formula: C23H21F2N3O3+2
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.15
• IUPAC Name: 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
• SMILES: CCC1(C)C(=c2oc(=O)c3c(C)[nH+]cn23)c2cc(F)cc(F)c2-c2cc(OC)cc[n+]21
• InChI: InChI=1S/C23H20F2N3O3/c1-5-23(3)19(21-27-11-26-12(2)20(27)22(29)31-21)15-8-13(24)9-16(25)18(15)17-10-14(30-4)6-7-28(17)23/h6-11H,5H2,1-4H3/q+1/p+1
• InChIKey: GHQRBYQOPOBSDB-UHFFFAOYSA-O
• XLogP: 2.31
• TPSA: 61.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1(C)C(=c2oc(=O)c3c(C)[nH+]cn23)c2cc(F)cc(F)c2-c2cc(OC)cc[n+]21.

What is the InChIKey of 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?

The InChIKey is GHQRBYQOPOBSDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F2N3O3/c1-5-23(3)19(21-27-11-26-12(2)20(27)22(29)31-21)15-8-13(24)9-16(25)18(15)17-10-14(30-4)6-7-28(17)23/h6-11H,5H2,1-4H3/q+1/p+1.

What are the key properties of 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?

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 has a molecular weight of 425.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90961944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).