8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

C25H20Cl2F2N4O — CID 24898531

IUPAC8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H20Cl2F2N4O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-33(25)34)18(16-5-4-14(28)12-21(16)29)13-22(32-24)31-15-6-9-30-10-7-15/h1-5,8,11-13,15,30H,6-7,9-10H2,(H,31,32)
InChIKeyNGGUIYJLUVYUKE-UHFFFAOYSA-N
MW501.36 g/mol
LogP5.95
Rot. Bonds4

About 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (PubChem CID 24898531) has the molecular formula C25H20Cl2F2N4O and a molecular weight of 501.36 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

Compound Name8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
PubChem CID24898531
Molecular FormulaC25H20Cl2F2N4O
Molecular Weight501.36 g/mol
Exact Mass500.10
IUPAC Name8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H20Cl2F2N4O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-33(25)34)18(16-5-4-14(28)12-21(16)29)13-22(32-24)31-15-6-9-30-10-7-15/h1-5,8,11-13,15,30H,6-7,9-10H2,(H,31,32)
InChIKeyNGGUIYJLUVYUKE-UHFFFAOYSA-N
XLogP5.95
TPSA63.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.36
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The IUPAC name of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (CID 24898531) is 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.
What is the SMILES notation for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The canonical SMILES for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl.
What is the InChIKey of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The InChIKey is NGGUIYJLUVYUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F2N4O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-33(25)34)18(16-5-4-14(28)12-21(16)29)13-22(32-24)31-15-6-9-30-10-7-15/h1-5,8,11-13,15,30H,6-7,9-10H2,(H,31,32).
What are the key properties of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 501.36 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 24898531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).