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

C25H19Cl3FN3O — CID 24897447

IUPAC4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H19Cl3FN3O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-32(25)33)18(16-5-4-15(29)12-21(16)28)13-22(31-24)14-6-9-30-10-7-14/h1-5,8,11-14,30H,6-7,9-10H2
InChIKeyRUROPJZAIGJEBT-UHFFFAOYSA-N
MW502.80 g/mol
LogP6.77
Rot. Bonds3

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

4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium (PubChem CID 24897447) has the molecular formula C25H19Cl3FN3O and a molecular weight of 502.80 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
PubChem CID24897447
Molecular FormulaC25H19Cl3FN3O
Molecular Weight502.80 g/mol
Exact Mass501.06
IUPAC Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H19Cl3FN3O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-32(25)33)18(16-5-4-15(29)12-21(16)28)13-22(31-24)14-6-9-30-10-7-14/h1-5,8,11-14,30H,6-7,9-10H2
InChIKeyRUROPJZAIGJEBT-UHFFFAOYSA-N
XLogP6.77
TPSA51.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.77
H-Bond Donors ≤ 51
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)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium (CID 24897447) is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-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-piperidin-4-yl-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)nc2c1-c1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The InChIKey is RUROPJZAIGJEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3FN3O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-32(25)33)18(16-5-4-15(29)12-21(16)28)13-22(31-24)14-6-9-30-10-7-14/h1-5,8,11-14,30H,6-7,9-10H2.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium has a molecular weight of 502.80 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 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-piperidin-4-yl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24897447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).