8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium

C46H33Cl2F4N5O — CID 87617013

About 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium

8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 87617013) has the molecular formula C46H33Cl2F4N5O and a molecular weight of 818.70 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

• Compound Name: 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium
• PubChem CID: 87617013
• Molecular Formula: C46H33Cl2F4N5O
• Molecular Weight: 818.70 g/mol
• Exact Mass: 817.20
• IUPAC Name: 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium
• SMILES: Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-].Fc1ccc(-c2cc(C3CCNCC3)nc3c(-c4c(Cl)cccc4Cl)nccc23)c(F)c1
• InChI: InChI=1S/C25H19Cl2F2N3.C21H14F2N2O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-31-25)18(16-5-4-15(28)12-21(16)29)13-22(32-24)14-6-9-30-10-7-14;1-13-4-2-3-5-15(13)21-20-18(9-11-25(21)26)16(8-10-24-20)17-7-6-14(22)12-19(17)23/h1-5,8,11-14,30H,6-7,9-10H2;2-12H,1H3
• InChIKey: DPXGUUBJFUFEKJ-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 77.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.70
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium?

The IUPAC name of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium (CID 87617013) is 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium.

What is the SMILES notation for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium?

The canonical SMILES for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium is Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-].Fc1ccc(-c2cc(C3CCNCC3)nc3c(-c4c(Cl)cccc4Cl)nccc23)c(F)c1.

What is the InChIKey of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium?

The InChIKey is DPXGUUBJFUFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F2N3.C21H14F2N2O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-31-25)18(16-5-4-15(28)12-21(16)29)13-22(32-24)14-6-9-30-10-7-14;1-13-4-2-3-5-15(13)21-20-18(9-11-25(21)26)16(8-10-24-20)17-7-6-14(22)12-19(17)23/h1-5,8,11-14,30H,6-7,9-10H2;2-12H,1H3.

What are the key properties of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium?

8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 818.70 g/mol, XLogP of 11.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 87617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).