[(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate

C28H30BF5N2O4 — CID 134991271

About [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate

[(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate (PubChem CID 134991271) has the molecular formula C28H30BF5N2O4 and a molecular weight of 564.36 g/mol. Its IUPAC name is [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate.

Molecular Properties

• Compound Name: [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate
• PubChem CID: 134991271
• Molecular Formula: C28H30BF5N2O4
• Molecular Weight: 564.36 g/mol
• Exact Mass: 564.22
• IUPAC Name: [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate
• SMILES: C=C[C@H]1C[N@+]2(F)CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F
• InChI: InChI=1S/C28H30FN2O4.BF4/c1-4-18-17-31(29)14-12-20(18)15-26(31)27(35-28(32)19-5-7-21(33-2)8-6-19)23-11-13-30-25-10-9-22(34-3)16-24(23)25;2-1(3,4)5/h4-11,13,16,18,20,26-27H,1,12,14-15,17H2,2-3H3;/q+1;-1/t18-,20-,26-,27+,31+;/m0./s1
• InChIKey: WLOFDMUXIQRBKG-ICZFSUFTSA-N
• XLogP: 6.75
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.36
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate?

The IUPAC name of [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate (CID 134991271) is [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate.

What is the SMILES notation for [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate?

The canonical SMILES for [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate is C=C[C@H]1C[N@+]2(F)CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F.

What is the InChIKey of [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate?

The InChIKey is WLOFDMUXIQRBKG-ICZFSUFTSA-N. The full InChI is InChI=1S/C28H30FN2O4.BF4/c1-4-18-17-31(29)14-12-20(18)15-26(31)27(35-28(32)19-5-7-21(33-2)8-6-19)23-11-13-30-25-10-9-22(34-3)16-24(23)25;2-1(3,4)5/h4-11,13,16,18,20,26-27H,1,12,14-15,17H2,2-3H3;/q+1;-1/t18-,20-,26-,27+,31+;/m0./s1.

What are the key properties of [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate?

[(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate has a molecular weight of 564.36 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(1R,2S,4S,5R)-5-ethenyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate tetrafluoroborate is sourced from PubChem (CID 134991271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).