5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine

C78H48BBr2Cl3F3N11O4 — CID 162052423

About 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine

5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine (PubChem CID 162052423) has the molecular formula C78H48BBr2Cl3F3N11O4 and a molecular weight of 1537.29 g/mol. Its IUPAC name is 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine.

Molecular Properties

• Compound Name: 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine
• PubChem CID: 162052423
• Molecular Formula: C78H48BBr2Cl3F3N11O4
• Molecular Weight: 1537.29 g/mol
• Exact Mass: 1533.14
• IUPAC Name: 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine
• SMILES: Brc1cccc2cnccc12.Nc1nccc2c(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)cccc12.OB(O)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12.[O-][n+]1ccc2c(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)cccc2c1.[O-][n+]1ccc2c(Br)cccc2c1
• InChI: InChI=1S/C23H14ClFN4.C23H13ClFN3O.C14H9BClFN2O2.C9H6BrNO.C9H6BrN/c24-13-6-7-20(25)19(11-13)21-12-18(17-5-2-9-28-23(17)29-21)14-3-1-4-16-15(14)8-10-27-22(16)26;24-15-6-7-21(25)20(11-15)22-12-19(18-5-2-9-26-23(18)27-22)17-4-1-3-14-13-28(29)10-8-16(14)17;16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-12H,(H2,26,27);1-13H;1-7,20-21H;1-6H;1-6H
• InChIKey: YYSINEHFNZQEGP-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 223.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.29
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine?

The IUPAC name of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine (CID 162052423) is 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine.

What is the SMILES notation for 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine?

The canonical SMILES for 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine is Brc1cccc2cnccc12.Nc1nccc2c(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)cccc12.OB(O)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12.[O-][n+]1ccc2c(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)cccc2c1.[O-][n+]1ccc2c(Br)cccc2c1.

What is the InChIKey of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine?

The InChIKey is YYSINEHFNZQEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4.C23H13ClFN3O.C14H9BClFN2O2.C9H6BrNO.C9H6BrN/c24-13-6-7-20(25)19(11-13)21-12-18(17-5-2-9-28-23(17)29-21)14-3-1-4-16-15(14)8-10-27-22(16)26;24-15-6-7-21(25)20(11-15)22-12-19(18-5-2-9-26-23(18)27-22)17-4-1-3-14-13-28(29)10-8-16(14)17;16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-12H,(H2,26,27);1-13H;1-7,20-21H;1-6H;1-6H.

What are the key properties of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine?

5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine has a molecular weight of 1537.29 g/mol, XLogP of 18.43, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine is sourced from PubChem (CID 162052423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).