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

C27H29BClF5N2O3 — CID 11157384

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

[(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate (PubChem CID 11157384) has the molecular formula C27H29BClF5N2O3 and a molecular weight of 570.80 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate.

Molecular Properties

• Compound Name: [(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate
• PubChem CID: 11157384
• Molecular Formula: C27H29BClF5N2O3
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.19
• IUPAC Name: [(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate
• SMILES: CC[C@H]1C[N+]2(F)CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F
• InChI: InChI=1S/C27H29ClFN2O3.BF4/c1-3-17-16-31(29)13-11-19(17)14-25(31)26(34-27(32)18-4-6-20(28)7-5-18)22-10-12-30-24-9-8-21(33-2)15-23(22)24;2-1(3,4)5/h4-10,12,15,17,19,25-26H,3,11,13-14,16H2,1-2H3;/q+1;-1/t17-,19-,25-,26+,31?;/m0./s1
• InChIKey: JFGYQEOCPNXEQS-ZWCKTMKXSA-N
• XLogP: 7.61
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate (CID 11157384) is [(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate.

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

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

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

The InChIKey is JFGYQEOCPNXEQS-ZWCKTMKXSA-N. The full InChI is InChI=1S/C27H29ClFN2O3.BF4/c1-3-17-16-31(29)13-11-19(17)14-25(31)26(34-27(32)18-4-6-20(28)7-5-18)22-10-12-30-24-9-8-21(33-2)15-23(22)24;2-1(3,4)5/h4-10,12,15,17,19,25-26H,3,11,13-14,16H2,1-2H3;/q+1;-1/t17-,19-,25-,26+,31?;/m0./s1.

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

[(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate has a molecular weight of 570.80 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate tetrafluoroborate is sourced from PubChem (CID 11157384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).