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

C104H88F10N8O4+4 — CID 161272044

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

8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 161272044) has the molecular formula C104H88F10N8O4+4 and a molecular weight of 1703.88 g/mol. Its IUPAC name is 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161272044
• Molecular Formula: C104H88F10N8O4+4
• Molecular Weight: 1703.88 g/mol
• Exact Mass: 1702.67
• IUPAC Name: 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccccc3cc[n+]2C)c1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(C3CCCC3)cc2cc[n+]1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2cc[n+]1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C
• InChI: InChI=1S/C27H22F5N2O.C27H23F2N2O.C27H25F2N2O.C23H18FN2O/c1-14-5-7-18-22-19(28)12-20(29)33-25(22)35-24(18)21(14)23-17-8-6-15(11-16(17)9-10-34(23)4)13-26(2,3)27(30,31)32;1-15-7-9-20-24-21(28)14-22(29)30-27(24)32-26(20)23(15)25-19-10-8-17(16-5-3-4-6-16)13-18(19)11-12-31(25)2;1-15-6-8-19-23-20(28)13-21(29)30-26(23)32-25(19)22(15)24-18-9-7-16(14-27(2,3)4)12-17(18)10-11-31(24)5;1-13-12-18-17-8-9-19(24)25-23(17)27-22(18)20(14(13)2)21-16-7-5-4-6-15(16)10-11-26(21)3/h5-12H,13H2,1-4H3;7-14,16H,3-6H2,1-2H3;6-13H,14H2,1-5H3;4-12H,1-3H3/q4*+1
• InChIKey: DDKRWOQPTGVLLT-UHFFFAOYSA-N
• XLogP: 26.40
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1703.88
LogP ≤ 5	26.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine (CID 161272044) is 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccccc3cc[n+]2C)c1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(C3CCCC3)cc2cc[n+]1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2cc[n+]1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C.

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

The InChIKey is DDKRWOQPTGVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N2O.C27H23F2N2O.C27H25F2N2O.C23H18FN2O/c1-14-5-7-18-22-19(28)12-20(29)33-25(22)35-24(18)21(14)23-17-8-6-15(11-16(17)9-10-34(23)4)13-26(2,3)27(30,31)32;1-15-7-9-20-24-21(28)14-22(29)30-27(24)32-26(20)23(15)25-19-10-8-17(16-5-3-4-6-16)13-18(19)11-12-31(25)2;1-15-6-8-19-23-20(28)13-21(29)30-26(23)32-25(19)22(15)24-18-9-7-16(14-27(2,3)4)12-17(18)10-11-31(24)5;1-13-12-18-17-8-9-19(24)25-23(17)27-22(18)20(14(13)2)21-16-7-5-4-6-15(16)10-11-26(21)3/h5-12H,13H2,1-4H3;7-14,16H,3-6H2,1-2H3;6-13H,14H2,1-5H3;4-12H,1-3H3/q4*+1.

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

8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1703.88 g/mol, XLogP of 26.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-cyclopentyl-2-methylisoquinolin-2-ium-1-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-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-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161272044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).