4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium

C26H21Cl3FN3O — CID 24897233

IUPAC4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium
SMILESCN1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C26H21Cl3FN3O/c1-32-10-7-15(8-11-32)23-14-19(17-6-5-16(30)13-22(17)29)18-9-12-33(34)26(25(18)31-23)24-20(27)3-2-4-21(24)28/h2-6,9,12-15H,7-8,10-11H2,1H3
InChIKeyGXKYDEUTDIYZST-UHFFFAOYSA-N
MW516.83 g/mol
LogP7.11
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium

4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 24897233) has the molecular formula C26H21Cl3FN3O and a molecular weight of 516.83 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium
PubChem CID24897233
Molecular FormulaC26H21Cl3FN3O
Molecular Weight516.83 g/mol
Exact Mass515.07
IUPAC Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium
SMILESCN1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C26H21Cl3FN3O/c1-32-10-7-15(8-11-32)23-14-19(17-6-5-16(30)13-22(17)29)18-9-12-33(34)26(25(18)31-23)24-20(27)3-2-4-21(24)28/h2-6,9,12-15H,7-8,10-11H2,1H3
InChIKeyGXKYDEUTDIYZST-UHFFFAOYSA-N
XLogP7.11
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium (CID 24897233) is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium is CN1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium?
The InChIKey is GXKYDEUTDIYZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3FN3O/c1-32-10-7-15(8-11-32)23-14-19(17-6-5-16(30)13-22(17)29)18-9-12-33(34)26(25(18)31-23)24-20(27)3-2-4-21(24)28/h2-6,9,12-15H,7-8,10-11H2,1H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium?
4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 516.83 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24897233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).