7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide

C40H49BrF2N4O4 — CID 139963972

About 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide

7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide (PubChem CID 139963972) has the molecular formula C40H49BrF2N4O4 and a molecular weight of 767.76 g/mol. Its IUPAC name is 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

Molecular Properties

• Compound Name: 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• PubChem CID: 139963972
• Molecular Formula: C40H49BrF2N4O4
• Molecular Weight: 767.76 g/mol
• Exact Mass: 766.29
• IUPAC Name: 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• SMILES: CCOc1cccc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1.[Br-]
• InChI: InChI=1S/C40H49F2N4O4.BrH/c1-3-44(33-25-30(41)24-31(42)26-33)40(48)37-29-45(32-12-11-13-34(27-32)49-4-2)38-28-35(14-15-36(38)39(37)47)50-23-10-8-6-5-7-9-19-46-20-16-43(17-21-46)18-22-46;/h11-15,24-29H,3-10,16-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: DVXHFHUAHSASCF-UHFFFAOYSA-M
• XLogP: 4.20
• TPSA: 64.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.76
LogP ≤ 5	4.20
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-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The IUPAC name of 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide (CID 139963972) is 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

What is the SMILES notation for 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The canonical SMILES for 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide is CCOc1cccc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1.[Br-].

What is the InChIKey of 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The InChIKey is DVXHFHUAHSASCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H49F2N4O4.BrH/c1-3-44(33-25-30(41)24-31(42)26-33)40(48)37-29-45(32-12-11-13-34(27-32)49-4-2)38-28-35(14-15-36(38)39(37)47)50-23-10-8-6-5-7-9-19-46-20-16-43(17-21-46)18-22-46;/h11-15,24-29H,3-10,16-23H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide has a molecular weight of 767.76 g/mol, XLogP of 4.20, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide is sourced from PubChem (CID 139963972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).