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

C109H99F11N12O4+4 — CID 157259282

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

8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 157259282) has the molecular formula C109H99F11N12O4+4 and a molecular weight of 1850.05 g/mol. Its IUPAC name is 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157259282
• Molecular Formula: C109H99F11N12O4+4
• Molecular Weight: 1850.05 g/mol
• Exact Mass: 1848.77
• IUPAC Name: 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C3CCCC3)cc2nc[n+]1C.Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C
• InChI: InChI=1S/C28H26F2N3O.C27H23F5N3O.C27H24F2N3O.C27H26F2N3O/c1-15-16(2)25(30)24-20-10-11-22(29)32-28(20)34-27(24)23(15)26-19-9-8-18(12-17-6-4-5-7-17)13-21(19)31-14-33(26)3;1-13-14(2)22(29)21-17-8-9-19(28)34-25(17)36-24(21)20(13)23-16-7-6-15(10-18(16)33-12-35(23)5)11-26(3,4)27(30,31)32;1-14-15(2)24(29)23-19-10-11-21(28)31-27(19)33-26(23)22(14)25-18-9-8-17(16-6-4-5-7-16)12-20(18)30-13-32(25)3;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/h8-11,13-14,17H,4-7,12H2,1-3H3;6-10,12H,11H2,1-5H3;8-13,16H,4-7H2,1-3H3;7-11,13H,12H2,1-6H3/q4*+1
• InChIKey: OPMGDPHZFIRSOZ-UHFFFAOYSA-N
• XLogP: 26.77
• TPSA: 171.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.05
LogP ≤ 5	26.77
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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 157259282) is 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C3CCCC3)cc2nc[n+]1C.Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C.

What is the InChIKey of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is OPMGDPHZFIRSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N3O.C27H23F5N3O.C27H24F2N3O.C27H26F2N3O/c1-15-16(2)25(30)24-20-10-11-22(29)32-28(20)34-27(24)23(15)26-19-9-8-18(12-17-6-4-5-7-17)13-21(19)31-14-33(26)3;1-13-14(2)22(29)21-17-8-9-19(28)34-25(17)36-24(21)20(13)23-16-7-6-15(10-18(16)33-12-35(23)5)11-26(3,4)27(30,31)32;1-14-15(2)24(29)23-19-10-11-21(28)31-27(19)33-26(23)22(14)25-18-9-8-17(16-6-4-5-7-16)12-20(18)30-13-32(25)3;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/h8-11,13-14,17H,4-7,12H2,1-3H3;6-10,12H,11H2,1-5H3;8-13,16H,4-7H2,1-3H3;7-11,13H,12H2,1-6H3/q4*+1.

What are the key properties of 8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

8-[7-(cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1850.05 g/mol, XLogP of 26.77, 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]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-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-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157259282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).