N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C36H43F3N5O3+ — CID 164623905

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+]4(C)CCCCC4)cc3F)c2n1
InChIInChI=1S/C36H42F3N5O3/c1-42(2)33-15-13-29-34(45)30(36(46)40-27-21-25(37)20-26(38)22-27)24-43(35(29)41-33)32-14-12-28(23-31(32)39)47-19-11-6-4-5-8-16-44(3)17-9-7-10-18-44/h12-15,20-24H,4-11,16-19H2,1-3H3/p+1
InChIKeyFGRMCEWZKBTUNB-UHFFFAOYSA-O
MW650.77 g/mol
LogP7.08
Rot. Bonds13

About N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164623905) has the molecular formula C36H43F3N5O3+ and a molecular weight of 650.77 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164623905
Molecular FormulaC36H43F3N5O3+
Molecular Weight650.77 g/mol
Exact Mass650.33
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+]4(C)CCCCC4)cc3F)c2n1
InChIInChI=1S/C36H42F3N5O3/c1-42(2)33-15-13-29-34(45)30(36(46)40-27-21-25(37)20-26(38)22-27)24-43(35(29)41-33)32-14-12-28(23-31(32)39)47-19-11-6-4-5-8-16-44(3)17-9-7-10-18-44/h12-15,20-24H,4-11,16-19H2,1-3H3/p+1
InChIKeyFGRMCEWZKBTUNB-UHFFFAOYSA-O
XLogP7.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164623905) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+]4(C)CCCCC4)cc3F)c2n1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is FGRMCEWZKBTUNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42F3N5O3/c1-42(2)33-15-13-29-34(45)30(36(46)40-27-21-25(37)20-26(38)22-27)24-43(35(29)41-33)32-14-12-28(23-31(32)39)47-19-11-6-4-5-8-16-44(3)17-9-7-10-18-44/h12-15,20-24H,4-11,16-19H2,1-3H3/p+1.
What are the key properties of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 650.77 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164623905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).