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

C36H44F3N6O3+ — CID 164610311

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN1CC[N+](C)(CCCCCCCOc2ccc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c(F)c2)CC1
InChIInChI=1S/C36H43F3N6O3/c1-42(2)33-13-11-29-34(46)30(36(47)40-27-21-25(37)20-26(38)22-27)24-44(35(29)41-33)32-12-10-28(23-31(32)39)48-19-9-7-5-6-8-16-45(4)17-14-43(3)15-18-45/h10-13,20-24H,5-9,14-19H2,1-4H3/p+1
InChIKeyZNRJXZJWETZBBL-UHFFFAOYSA-O
MW665.78 g/mol
LogP5.84
Rot. Bonds13

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

N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164610311) has the molecular formula C36H44F3N6O3+ and a molecular weight of 665.78 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-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-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164610311
Molecular FormulaC36H44F3N6O3+
Molecular Weight665.78 g/mol
Exact Mass665.34
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN1CC[N+](C)(CCCCCCCOc2ccc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c(F)c2)CC1
InChIInChI=1S/C36H43F3N6O3/c1-42(2)33-13-11-29-34(46)30(36(47)40-27-21-25(37)20-26(38)22-27)24-44(35(29)41-33)32-12-10-28(23-31(32)39)48-19-9-7-5-6-8-16-45(4)17-14-43(3)15-18-45/h10-13,20-24H,5-9,14-19H2,1-4H3/p+1
InChIKeyZNRJXZJWETZBBL-UHFFFAOYSA-O
XLogP5.84
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,4-dimethylpiperazin-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-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164610311) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-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-(1,4-dimethylpiperazin-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-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CN1CC[N+](C)(CCCCCCCOc2ccc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c(F)c2)CC1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is ZNRJXZJWETZBBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H43F3N6O3/c1-42(2)33-13-11-29-34(46)30(36(47)40-27-21-25(37)20-26(38)22-27)24-44(35(29)41-33)32-12-10-28(23-31(32)39)48-19-9-7-5-6-8-16-45(4)17-14-43(3)15-18-45/h10-13,20-24H,5-9,14-19H2,1-4H3/p+1.
What are the key properties of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 665.78 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164610311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).