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

C39H44BrF5N4O4 — CID 139964173

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

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide (PubChem CID 139964173) has the molecular formula C39H44BrF5N4O4 and a molecular weight of 807.70 g/mol. Its IUPAC name is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide.

Molecular Properties

• Compound Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide
• PubChem CID: 139964173
• Molecular Formula: C39H44BrF5N4O4
• Molecular Weight: 807.70 g/mol
• Exact Mass: 806.25
• IUPAC Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide
• SMILES: CCN(C(=O)c1cn(-c2cc(OC)cc(C(F)(F)F)c2)c2cc(OCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-]
• InChI: InChI=1S/C39H44F5N4O4.BrH/c1-3-46(31-22-28(40)21-29(41)23-31)38(50)35-26-47(30-19-27(39(42,43)44)20-33(24-30)51-2)36-25-32(9-10-34(36)37(35)49)52-18-8-6-4-5-7-14-48-15-11-45(12-16-48)13-17-48;/h9-10,19-26H,3-8,11-18H2,1-2H3;1H/q+1;/p-1
• InChIKey: LYBPXOGUNKYVGD-UHFFFAOYSA-M
• XLogP: 4.44
• TPSA: 64.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.70
LogP ≤ 5	4.44
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-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide?

The IUPAC name of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide (CID 139964173) is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide.

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

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

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

The InChIKey is LYBPXOGUNKYVGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H44F5N4O4.BrH/c1-3-46(31-22-28(40)21-29(41)23-31)38(50)35-26-47(30-19-27(39(42,43)44)20-33(24-30)51-2)36-25-32(9-10-34(36)37(35)49)52-18-8-6-4-5-7-14-48-15-11-45(12-16-48)13-17-48;/h9-10,19-26H,3-8,11-18H2,1-2H3;1H/q+1;/p-1.

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

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide has a molecular weight of 807.70 g/mol, XLogP of 4.44, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-[3-methoxy-5-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide bromide is sourced from PubChem (CID 139964173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).