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

C37H45F3N5O3+ — CID 164622567

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-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)CCCCC1
InChIInChI=1S/C37H44F3N5O3/c1-4-45(18-10-8-11-19-45)17-9-6-5-7-12-20-48-29-13-15-33(32(40)24-29)44-25-31(37(47)41-28-22-26(38)21-27(39)23-28)35(46)30-14-16-34(43(2)3)42-36(30)44/h13-16,21-25H,4-12,17-20H2,1-3H3/p+1
InChIKeyNTWWRAUHZDEODD-UHFFFAOYSA-O
MW664.79 g/mol
LogP7.47
Rot. Bonds14

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

N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164622567) has the molecular formula C37H45F3N5O3+ and a molecular weight of 664.79 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-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-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164622567
Molecular FormulaC37H45F3N5O3+
Molecular Weight664.79 g/mol
Exact Mass664.35
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-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)CCCCC1
InChIInChI=1S/C37H44F3N5O3/c1-4-45(18-10-8-11-19-45)17-9-6-5-7-12-20-48-29-13-15-33(32(40)24-29)44-25-31(37(47)41-28-22-26(38)21-27(39)23-28)35(46)30-14-16-34(43(2)3)42-36(30)44/h13-16,21-25H,4-12,17-20H2,1-3H3/p+1
InChIKeyNTWWRAUHZDEODD-UHFFFAOYSA-O
XLogP7.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 57.47
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-ethylpiperidin-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-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164622567) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-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)CCCCC1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NTWWRAUHZDEODD-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H44F3N5O3/c1-4-45(18-10-8-11-19-45)17-9-6-5-7-12-20-48-29-13-15-33(32(40)24-29)44-25-31(37(47)41-28-22-26(38)21-27(39)23-28)35(46)30-14-16-34(43(2)3)42-36(30)44/h13-16,21-25H,4-12,17-20H2,1-3H3/p+1.
What are the key properties of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 664.79 g/mol, XLogP of 7.47, 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-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164622567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).