7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide

C33H35BrF2N2O4S — CID 139963809

About 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide

7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 139963809) has the molecular formula C33H35BrF2N2O4S and a molecular weight of 673.62 g/mol. Its IUPAC name is 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 139963809
• Molecular Formula: C33H35BrF2N2O4S
• Molecular Weight: 673.62 g/mol
• Exact Mass: 672.15
• IUPAC Name: 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
• SMILES: CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(SCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C33H35BrF2N2O4S/c1-4-37(24-15-22(35)14-23(36)16-24)33(40)30-21-38(25-17-26(41-2)19-27(18-25)42-3)31-20-28(10-11-29(31)32(30)39)43-13-9-7-5-6-8-12-34/h10-11,14-21H,4-9,12-13H2,1-3H3
• InChIKey: VQDYUNFUNAVGOX-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.62
LogP ≤ 5	8.39
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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (CID 139963809) is 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide is CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(SCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1.

What is the InChIKey of 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

The InChIKey is VQDYUNFUNAVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrF2N2O4S/c1-4-37(24-15-22(35)14-23(36)16-24)33(40)30-21-38(25-17-26(41-2)19-27(18-25)42-3)31-20-28(10-11-29(31)32(30)39)43-13-9-7-5-6-8-12-34/h10-11,14-21H,4-9,12-13H2,1-3H3.

What are the key properties of 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide?

7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 673.62 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139963809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).