3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

C24H23F2N3O3+2 — CID 91230886

About 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 91230886) has the molecular formula C24H23F2N3O3+2 and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.

Molecular Properties

• Compound Name: 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• PubChem CID: 91230886
• Molecular Formula: C24H23F2N3O3+2
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• SMILES: CCCC1(C)C(=c2oc(=O)c3c[nH+]c(C)n23)c2cc(F)cc(F)c2-c2cc(OC)cc[n+]21
• InChI: InChI=1S/C24H22F2N3O3/c1-5-7-24(3)21(22-29-13(2)27-12-19(29)23(30)32-22)16-9-14(25)10-17(26)20(16)18-11-15(31-4)6-8-28(18)24/h6,8-12H,5,7H2,1-4H3/q+1/p+1
• InChIKey: SHQJMWMVMWQYEV-UHFFFAOYSA-O
• XLogP: 2.70
• TPSA: 61.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	2.70
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-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The IUPAC name of 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 91230886) is 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[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-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The canonical SMILES for 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is CCCC1(C)C(=c2oc(=O)c3c[nH+]c(C)n23)c2cc(F)cc(F)c2-c2cc(OC)cc[n+]21.

What is the InChIKey of 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The InChIKey is SHQJMWMVMWQYEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22F2N3O3/c1-5-7-24(3)21(22-29-13(2)27-12-19(29)23(30)32-22)16-9-14(25)10-17(26)20(16)18-11-15(31-4)6-8-28(18)24/h6,8-12H,5,7H2,1-4H3/q+1/p+1.

What are the key properties of 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one has a molecular weight of 439.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,11-difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is sourced from PubChem (CID 91230886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).