7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide

C37H43BrF2N2O5S — CID 139963901

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

7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 139963901) has the molecular formula C37H43BrF2N2O5S and a molecular weight of 745.73 g/mol. Its IUPAC name is 7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 139963901
• Molecular Formula: C37H43BrF2N2O5S
• Molecular Weight: 745.73 g/mol
• Exact Mass: 744.20
• IUPAC Name: 7-[7-(1-bromothiolan-1-yl)heptoxy]-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(OCCCCCCCS3(Br)CCCC3)ccc2c1=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C37H43BrF2N2O5S/c1-4-41(28-19-26(39)18-27(40)20-28)37(44)34-25-42(29-21-31(45-2)23-32(22-29)46-3)35-24-30(12-13-33(35)36(34)43)47-14-8-6-5-7-9-15-48(38)16-10-11-17-48/h12-13,18-25H,4-11,14-17H2,1-3H3
• InChIKey: VMCGUIRUFGFPDJ-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.73
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide (CID 139963901) is 7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide.

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

The canonical SMILES for 7-[7-(1-bromothiolan-1-yl)heptoxy]-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(OCCCCCCCS3(Br)CCCC3)ccc2c1=O)c1cc(F)cc(F)c1.

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

The InChIKey is VMCGUIRUFGFPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43BrF2N2O5S/c1-4-41(28-19-26(39)18-27(40)20-28)37(44)34-25-42(29-21-31(45-2)23-32(22-29)46-3)35-24-30(12-13-33(35)36(34)43)47-14-8-6-5-7-9-15-48(38)16-10-11-17-48/h12-13,18-25H,4-11,14-17H2,1-3H3.

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

7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 745.73 g/mol, XLogP of 9.19, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139963901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).