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

C45H30Cl5F2N5O — CID 87661622

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

4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 87661622) has the molecular formula C45H30Cl5F2N5O and a molecular weight of 872.03 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
• PubChem CID: 87661622
• Molecular Formula: C45H30Cl5F2N5O
• Molecular Weight: 872.03 g/mol
• Exact Mass: 869.09
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
• SMILES: Fc1ccc(-c2cc(C3CCNCC3)nc3c(-c4ccccc4Cl)nccc23)c(Cl)c1.[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H20Cl2FN3.C20H10Cl3FN2O/c26-21-4-2-1-3-19(21)24-25-18(9-12-30-24)20(17-6-5-16(28)13-22(17)27)14-23(31-25)15-7-10-29-11-8-15;21-15-2-1-3-16(22)18(15)20-19-14(7-9-26(20)27)12(6-8-25-19)13-5-4-11(24)10-17(13)23/h1-6,9,12-15,29H,7-8,10-11H2;1-10H
• InChIKey: SYOKDIILPQFDBW-UHFFFAOYSA-N
• XLogP: 13.18
• 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	872.03
LogP ≤ 5	13.18
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 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium (CID 87661622) is 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

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

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium is Fc1ccc(-c2cc(C3CCNCC3)nc3c(-c4ccccc4Cl)nccc23)c(Cl)c1.[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl.

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

The InChIKey is SYOKDIILPQFDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3.C20H10Cl3FN2O/c26-21-4-2-1-3-19(21)24-25-18(9-12-30-24)20(17-6-5-16(28)13-22(17)27)14-23(31-25)15-7-10-29-11-8-15;21-15-2-1-3-16(22)18(15)20-19-14(7-9-26(20)27)12(6-8-25-19)13-5-4-11(24)10-17(13)23/h1-6,9,12-15,29H,7-8,10-11H2;1-10H.

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

4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 872.03 g/mol, XLogP of 13.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 87661622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).