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

C36H43F3N5O3+ — CID 164621373

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC[N+]1(CCCCCCCOc2ccc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c(F)c2)CCCC1
InChIInChI=1S/C36H42F3N5O3/c1-4-44(17-9-10-18-44)16-8-6-5-7-11-19-47-28-12-14-32(31(39)23-28)43-24-30(36(46)40-27-21-25(37)20-26(38)22-27)34(45)29-13-15-33(42(2)3)41-35(29)43/h12-15,20-24H,4-11,16-19H2,1-3H3/p+1
InChIKeyFAKHVWKZIXLWCM-UHFFFAOYSA-O
MW650.77 g/mol
LogP7.08
Rot. Bonds14

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

N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164621373) 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-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164621373
Molecular FormulaC36H43F3N5O3+
Molecular Weight650.77 g/mol
Exact Mass650.33
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC[N+]1(CCCCCCCOc2ccc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c(F)c2)CCCC1
InChIInChI=1S/C36H42F3N5O3/c1-4-44(17-9-10-18-44)16-8-6-5-7-11-19-47-28-12-14-32(31(39)23-28)43-24-30(36(46)40-27-21-25(37)20-26(38)22-27)34(45)29-13-15-33(42(2)3)41-35(29)43/h12-15,20-24H,4-11,16-19H2,1-3H3/p+1
InChIKeyFAKHVWKZIXLWCM-UHFFFAOYSA-O
XLogP7.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164621373) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC[N+]1(CCCCCCCOc2ccc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c(F)c2)CCCC1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is FAKHVWKZIXLWCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42F3N5O3/c1-4-44(17-9-10-18-44)16-8-6-5-7-11-19-47-28-12-14-32(31(39)23-28)43-24-30(36(46)40-27-21-25(37)20-26(38)22-27)34(45)29-13-15-33(42(2)3)41-35(29)43/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-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 650.77 g/mol, XLogP of 7.08, 14 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-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164621373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).