3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid

C37H36Cl2F2N3O7+ — CID 90188318

About 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid (PubChem CID 90188318) has the molecular formula C37H36Cl2F2N3O7+ and a molecular weight of 743.61 g/mol. Its IUPAC name is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid
• PubChem CID: 90188318
• Molecular Formula: C37H36Cl2F2N3O7+
• Molecular Weight: 743.61 g/mol
• Exact Mass: 742.19
• IUPAC Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(C(=O)O)ccc(F)c2CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1OC
• InChI: InChI=1S/C37H35Cl2F2N3O7/c1-49-32-10-7-22(15-33(32)50-2)24(16-25-27(38)18-43(48)19-28(25)39)35-23(36(45)46)8-9-29(40)26(35)17-44(31-6-4-3-5-30(31)41)37(47)51-34-20-42-13-11-21(34)12-14-42/h3-10,15,18-19,21,24,34H,11-14,16-17,20H2,1-2H3,(H-,45,46,48)/p+1/t24-,34-/m0/s1
• InChIKey: QTNMBUWVVBAXTF-WOPWWUTRSA-O
• XLogP: 7.12
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.61
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid?

The IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid (CID 90188318) is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid.

What is the SMILES notation for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid?

The canonical SMILES for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(C(=O)O)ccc(F)c2CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1OC.

What is the InChIKey of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid?

The InChIKey is QTNMBUWVVBAXTF-WOPWWUTRSA-O. The full InChI is InChI=1S/C37H35Cl2F2N3O7/c1-49-32-10-7-22(15-33(32)50-2)24(16-25-27(38)18-43(48)19-28(25)39)35-23(36(45)46)8-9-29(40)26(35)17-44(31-6-4-3-5-30(31)41)37(47)51-34-20-42-13-11-21(34)12-14-42/h3-10,15,18-19,21,24,34H,11-14,16-17,20H2,1-2H3,(H-,45,46,48)/p+1/t24-,34-/m0/s1.

What are the key properties of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid?

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid has a molecular weight of 743.61 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 90188318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).