8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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

C111H103F9N8O4+4 — CID 159503343

About 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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 (PubChem CID 159503343) has the molecular formula C111H103F9N8O4+4 and a molecular weight of 1784.08 g/mol. Its IUPAC name is 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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.

Molecular Properties

• Compound Name: 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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
• PubChem CID: 159503343
• Molecular Formula: C111H103F9N8O4+4
• Molecular Weight: 1784.08 g/mol
• Exact Mass: 1782.79
• IUPAC Name: 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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
• SMILES: Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC4CCCC4)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccc(CC(C)(C)C)cc3cc[n+]2C)c1C
• InChI: InChI=1S/C29H27F2N2O.C28H25F4N2O.C28H28FN2O.C26H23F2N2O/c1-16-12-22-26-23(30)15-24(31)32-29(26)34-28(22)25(17(16)2)27-21-9-8-19(13-18-6-4-5-7-18)14-20(21)10-11-33(27)3;1-15-12-21-20-8-9-22(29)33-26(20)35-25(21)23(16(15)2)24-19-7-6-17(13-18(19)10-11-34(24)5)14-27(3,4)28(30,31)32;1-16-13-22-21-9-10-23(29)30-27(21)32-26(22)24(17(16)2)25-20-8-7-18(15-28(3,4)5)14-19(20)11-12-31(25)6;1-13(2)16-6-7-18-17(11-16)8-9-30(5)24(18)22-15(4)14(3)10-19-23-20(27)12-21(28)29-26(23)31-25(19)22/h8-12,14-15,18H,4-7,13H2,1-3H3;6-13H,14H2,1-5H3;7-14H,15H2,1-6H3;6-13H,1-5H3/q4*+1
• InChIKey: VOIOHTGAFRDMBB-UHFFFAOYSA-N
• XLogP: 28.38
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1784.08
LogP ≤ 5	28.38
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-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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?

The IUPAC name of 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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 (CID 159503343) is 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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.

What is the SMILES notation for 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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?

The canonical SMILES for 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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 is Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC4CCCC4)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1C.Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccc(CC(C)(C)C)cc3cc[n+]2C)c1C.

What is the InChIKey of 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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?

The InChIKey is VOIOHTGAFRDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N2O.C28H25F4N2O.C28H28FN2O.C26H23F2N2O/c1-16-12-22-26-23(30)15-24(31)32-29(26)34-28(22)25(17(16)2)27-21-9-8-19(13-18-6-4-5-7-18)14-20(21)10-11-33(27)3;1-15-12-21-20-8-9-22(29)33-26(20)35-25(21)23(16(15)2)24-19-7-6-17(13-18(19)10-11-34(24)5)14-27(3,4)28(30,31)32;1-16-13-22-21-9-10-23(29)30-27(21)32-26(22)24(17(16)2)25-20-8-7-18(15-28(3,4)5)14-19(20)11-12-31(25)6;1-13(2)16-6-7-18-17(11-16)8-9-30(5)24(18)22-15(4)14(3)10-19-23-20(27)12-21(28)29-26(23)31-25(19)22/h8-12,14-15,18H,4-7,13H2,1-3H3;6-13H,14H2,1-5H3;7-14H,15H2,1-6H3;6-13H,1-5H3/q4*+1.

What are the key properties of 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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 has a molecular weight of 1784.08 g/mol, XLogP of 28.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-(cyclopentylmethyl)-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-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;8-[6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium-1-yl]-2-fluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-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 is sourced from PubChem (CID 159503343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).