8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine

C103H91F9N12O4+4 — CID 157490556

About 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine

8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 157490556) has the molecular formula C103H91F9N12O4+4 and a molecular weight of 1731.92 g/mol. Its IUPAC name is 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157490556
• Molecular Formula: C103H91F9N12O4+4
• Molecular Weight: 1731.92 g/mol
• Exact Mass: 1730.71
• IUPAC Name: 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C.Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C
• InChI: InChI=1S/C27H24F2N3O.C26H22F4N3O.C26H25FN3O.C24H20F2N3O/c1-15-7-9-19-24-20(28)13-22(29)31-27(24)33-26(19)23(15)25-18-10-8-17(11-16-5-3-4-6-16)12-21(18)30-14-32(25)2;1-14-5-7-16-17-9-10-20(27)32-24(17)34-23(16)21(14)22-18-8-6-15(11-19(18)31-13-33(22)4)12-25(2,3)26(28,29)30;1-15-6-8-17-18-10-11-21(27)29-25(18)31-24(17)22(15)23-19-9-7-16(13-26(2,3)4)12-20(19)28-14-30(23)5;1-12(2)14-6-8-15-18(9-14)27-11-29(4)22(15)20-13(3)5-7-16-21-17(25)10-19(26)28-24(21)30-23(16)20/h7-10,12-14,16H,3-6,11H2,1-2H3;5-11,13H,12H2,1-4H3;6-12,14H,13H2,1-5H3;5-12H,1-4H3/q4*+1
• InChIKey: XBQNBPGBTLDTDZ-UHFFFAOYSA-N
• XLogP: 24.73
• TPSA: 171.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.92
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine (CID 157490556) is 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C.Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.

What is the InChIKey of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is XBQNBPGBTLDTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N3O.C26H22F4N3O.C26H25FN3O.C24H20F2N3O/c1-15-7-9-19-24-20(28)13-22(29)31-27(24)33-26(19)23(15)25-18-10-8-17(11-16-5-3-4-6-16)12-21(18)30-14-32(25)2;1-14-5-7-16-17-9-10-20(27)32-24(17)34-23(16)21(14)22-18-8-6-15(11-19(18)31-13-33(22)4)12-25(2,3)26(28,29)30;1-15-6-8-17-18-10-11-21(27)29-25(18)31-24(17)22(15)23-19-9-7-16(13-26(2,3)4)12-20(19)28-14-30(23)5;1-12(2)14-6-8-15-18(9-14)27-11-29(4)22(15)20-13(3)5-7-16-21-17(25)10-19(26)28-24(21)30-23(16)20/h7-10,12-14,16H,3-6,11H2,1-2H3;5-11,13H,12H2,1-4H3;6-12,14H,13H2,1-5H3;5-12H,1-4H3/q4*+1.

What are the key properties of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?

8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1731.92 g/mol, XLogP of 24.73, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157490556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).