8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine

C107H98F10N12O4+4 — CID 161276145

About 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 161276145) has the molecular formula C107H98F10N12O4+4 and a molecular weight of 1806.02 g/mol. Its IUPAC name is 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161276145
• Molecular Formula: C107H98F10N12O4+4
• Molecular Weight: 1806.02 g/mol
• Exact Mass: 1804.77
• IUPAC Name: 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C(C)C)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1C
• InChI: InChI=1S/C28H26F2N3O.C27H24F4N3O.C27H26F2N3O.C25H22F2N3O/c1-15-10-20-25-21(29)13-23(30)32-28(25)34-27(20)24(16(15)2)26-19-9-8-18(11-17-6-4-5-7-17)12-22(19)31-14-33(26)3;1-14-10-19-17-8-9-21(28)33-25(17)35-24(19)22(15(14)2)23-18-7-6-16(11-20(18)32-13-34(23)5)12-26(3,4)27(29,30)31;1-14-15(2)23(29)22-18-9-10-20(28)31-26(18)33-25(22)21(14)24-17-8-7-16(12-27(3,4)5)11-19(17)30-13-32(24)6;1-12(2)15-6-7-16-19(9-15)28-11-30(5)23(16)21-14(4)13(3)8-17-22-18(26)10-20(27)29-25(22)31-24(17)21/h8-10,12-14,17H,4-7,11H2,1-3H3;6-11,13H,12H2,1-5H3;7-11,13H,12H2,1-6H3;6-12H,1-5H3/q4*+1
• InChIKey: ROLFBVASHFHGCQ-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 171.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.02
LogP ≤ 5	26.10
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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine (CID 161276145) is 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine is Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C(C)C)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)ccc32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1C.

What is the InChIKey of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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 ROLFBVASHFHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N3O.C27H24F4N3O.C27H26F2N3O.C25H22F2N3O/c1-15-10-20-25-21(29)13-23(30)32-28(25)34-27(20)24(16(15)2)26-19-9-8-18(11-17-6-4-5-7-17)12-22(19)31-14-33(26)3;1-14-10-19-17-8-9-21(28)33-25(17)35-24(19)22(15(14)2)23-18-7-6-16(11-20(18)32-13-34(23)5)12-26(3,4)27(29,30)31;1-14-15(2)23(29)22-18-9-10-20(28)31-26(18)33-25(22)21(14)24-17-8-7-16(12-27(3,4)5)11-19(17)30-13-32(24)6;1-12(2)15-6-7-16-19(9-15)28-11-30(5)23(16)21-14(4)13(3)8-17-22-18(26)10-20(27)29-25(22)31-24(17)21/h8-10,12-14,17H,4-7,11H2,1-3H3;6-11,13H,12H2,1-5H3;7-11,13H,12H2,1-6H3;6-12H,1-5H3/q4*+1.

What are the key properties of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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 1806.02 g/mol, XLogP of 26.10, 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-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-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 161276145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).