7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide

C40H48BrF2N3O5 — CID 139963883

About 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide

7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide (PubChem CID 139963883) has the molecular formula C40H48BrF2N3O5 and a molecular weight of 768.74 g/mol. Its IUPAC name is 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

Molecular Properties

• Compound Name: 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• PubChem CID: 139963883
• Molecular Formula: C40H48BrF2N3O5
• Molecular Weight: 768.74 g/mol
• Exact Mass: 767.27
• IUPAC Name: 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• SMILES: CCN(C(=O)c1cn(-c2ccc(OC)c(OC)c2)c2cc(OCCCCCCC[N+]34CCC(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-]
• InChI: InChI=1S/C40H48F2N3O5.BrH/c1-4-43(32-23-29(41)22-30(42)24-32)40(47)35-27-44(31-10-13-37(48-2)38(25-31)49-3)36-26-33(11-12-34(36)39(35)46)50-21-9-7-5-6-8-17-45-18-14-28(15-19-45)16-20-45;/h10-13,22-28H,4-9,14-21H2,1-3H3;1H/q+1;/p-1
• InChIKey: XTGBJLVIJOKCGY-UHFFFAOYSA-M
• XLogP: 4.92
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.74
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The IUPAC name of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide (CID 139963883) is 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

What is the SMILES notation for 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The canonical SMILES for 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide is CCN(C(=O)c1cn(-c2ccc(OC)c(OC)c2)c2cc(OCCCCCCC[N+]34CCC(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-].

What is the InChIKey of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The InChIKey is XTGBJLVIJOKCGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H48F2N3O5.BrH/c1-4-43(32-23-29(41)22-30(42)24-32)40(47)35-27-44(31-10-13-37(48-2)38(25-31)49-3)36-26-33(11-12-34(36)39(35)46)50-21-9-7-5-6-8-17-45-18-14-28(15-19-45)16-20-45;/h10-13,22-28H,4-9,14-21H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide has a molecular weight of 768.74 g/mol, XLogP of 4.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide is sourced from PubChem (CID 139963883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).