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

C28H25Cl3FN3O — CID 24897234

IUPAC4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium
SMILESCC(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C28H25Cl3FN3O/c1-16(2)34-11-8-17(9-12-34)25-15-21(19-7-6-18(32)14-24(19)31)20-10-13-35(36)28(27(20)33-25)26-22(29)4-3-5-23(26)30/h3-7,10,13-17H,8-9,11-12H2,1-2H3
InChIKeyODEMNMZLNPEBTF-UHFFFAOYSA-N
MW544.89 g/mol
LogP7.89
Rot. Bonds4

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

4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium (PubChem CID 24897234) has the molecular formula C28H25Cl3FN3O and a molecular weight of 544.89 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium
PubChem CID24897234
Molecular FormulaC28H25Cl3FN3O
Molecular Weight544.89 g/mol
Exact Mass543.10
IUPAC Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium
SMILESCC(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C28H25Cl3FN3O/c1-16(2)34-11-8-17(9-12-34)25-15-21(19-7-6-18(32)14-24(19)31)20-10-13-35(36)28(27(20)33-25)26-22(29)4-3-5-23(26)30/h3-7,10,13-17H,8-9,11-12H2,1-2H3
InChIKeyODEMNMZLNPEBTF-UHFFFAOYSA-N
XLogP7.89
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 57.89
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'}

Analyze 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium (CID 24897234) is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium is CC(C)N1CCC(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)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium?
The InChIKey is ODEMNMZLNPEBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3FN3O/c1-16(2)34-11-8-17(9-12-34)25-15-21(19-7-6-18(32)14-24(19)31)20-10-13-35(36)28(27(20)33-25)26-22(29)4-3-5-23(26)30/h3-7,10,13-17H,8-9,11-12H2,1-2H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium?
4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium has a molecular weight of 544.89 g/mol, XLogP of 7.89, 4 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)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24897234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).