8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

C105H91F10N9O4+4 — CID 162214579

About 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 162214579) has the molecular formula C105H91F10N9O4+4 and a molecular weight of 1732.92 g/mol. Its IUPAC name is 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 162214579
• Molecular Formula: C105H91F10N9O4+4
• Molecular Weight: 1732.92 g/mol
• Exact Mass: 1731.70
• IUPAC Name: 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C)cc3cc[n+]2C)c1C.Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccccc2nc[n+]1C
• InChI: InChI=1S/C28H24F5N2O.C28H25F2N2O.C28H27F2N2O.C21H15FN3O/c1-14-10-19-23-20(29)12-21(30)34-26(23)36-25(19)22(15(14)2)24-18-7-6-16(11-17(18)8-9-35(24)5)13-27(3,4)28(31,32)33;1-15-12-21-25-22(29)14-23(30)31-28(25)33-27(21)24(16(15)2)26-20-9-8-18(17-6-4-5-7-17)13-19(20)10-11-32(26)3;1-15-11-20-24-21(29)13-22(30)31-27(24)33-26(20)23(16(15)2)25-19-8-7-17(14-28(3,4)5)12-18(19)9-10-32(25)6;1-12-7-8-13-14-9-10-17(22)24-21(14)26-20(13)18(12)19-15-5-3-4-6-16(15)23-11-25(19)2/h6-12H,13H2,1-5H3;8-14,17H,4-7H2,1-3H3;7-13H,14H2,1-6H3;3-11H,1-2H3/q4*+1
• InChIKey: NHZNSWAWESSFEM-UHFFFAOYSA-N
• XLogP: 26.41
• TPSA: 132.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1732.92
LogP ≤ 5	26.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (CID 162214579) is 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C)cc3cc[n+]2C)c1C.Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccccc2nc[n+]1C.

What is the InChIKey of 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is NHZNSWAWESSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N2O.C28H25F2N2O.C28H27F2N2O.C21H15FN3O/c1-14-10-19-23-20(29)12-21(30)34-26(23)36-25(19)22(15(14)2)24-18-7-6-16(11-17(18)8-9-35(24)5)13-27(3,4)28(31,32)33;1-15-12-21-25-22(29)14-23(30)31-28(25)33-27(21)24(16(15)2)26-20-9-8-18(17-6-4-5-7-17)13-19(20)10-11-32(26)3;1-15-11-20-24-21(29)13-22(30)31-27(24)33-26(20)23(16(15)2)25-19-8-7-17(14-28(3,4)5)12-18(19)9-10-32(25)6;1-12-7-8-13-14-9-10-17(22)24-21(14)26-20(13)18(12)19-15-5-3-4-6-16(15)23-11-25(19)2/h6-12H,13H2,1-5H3;8-14,17H,4-7H2,1-3H3;7-13H,14H2,1-6H3;3-11H,1-2H3/q4*+1.

What are the key properties of 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?

8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1732.92 g/mol, XLogP of 26.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-[2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium-1-yl]-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 162214579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).