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

C106H95F11N12O4+4 — CID 161368778

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

8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 161368778) has the molecular formula C106H95F11N12O4+4 and a molecular weight of 1809.98 g/mol. Its IUPAC name is 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161368778
• Molecular Formula: C106H95F11N12O4+4
• Molecular Weight: 1809.98 g/mol
• Exact Mass: 1808.74
• IUPAC Name: 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C)cc3nc[n+]2C)c1C
• InChI: InChI=1S/C27H23F5N3O.C27H24F2N3O.C27H26F2N3O.C25H22F2N3O/c1-13-8-17-22-18(28)10-20(29)34-25(22)36-24(17)21(14(13)2)23-16-7-6-15(9-19(16)33-12-35(23)5)11-26(3,4)27(30,31)32;1-14-10-19-24-20(28)12-22(29)31-27(24)33-26(19)23(15(14)2)25-18-9-8-17(16-6-4-5-7-16)11-21(18)30-13-32(25)3;1-14-9-18-23-19(28)11-21(29)31-26(23)33-25(18)22(15(14)2)24-17-8-7-16(12-27(3,4)5)10-20(17)30-13-32(24)6;1-12(2)15-6-7-16-18(10-15)28-11-30(5)23(16)20-13(3)14(4)22(27)21-17-8-9-19(26)29-25(17)31-24(20)21/h6-10,12H,11H2,1-5H3;8-13,16H,4-7H2,1-3H3;7-11,13H,12H2,1-6H3;6-12H,1-5H3/q4*+1
• InChIKey: WYPVGQTVGOFRTC-UHFFFAOYSA-N
• XLogP: 26.16
• TPSA: 171.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.98
LogP ≤ 5	26.16
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-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 161368778) is 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1C.Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C)cc3nc[n+]2C)c1C.

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

The InChIKey is WYPVGQTVGOFRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N3O.C27H24F2N3O.C27H26F2N3O.C25H22F2N3O/c1-13-8-17-22-18(28)10-20(29)34-25(22)36-24(17)21(14(13)2)23-16-7-6-15(9-19(16)33-12-35(23)5)11-26(3,4)27(30,31)32;1-14-10-19-24-20(28)12-22(29)31-27(24)33-26(19)23(15(14)2)25-18-9-8-17(16-6-4-5-7-16)11-21(18)30-13-32(25)3;1-14-9-18-23-19(28)11-21(29)31-26(23)33-25(18)22(15(14)2)24-17-8-7-16(12-27(3,4)5)10-20(17)30-13-32(24)6;1-12(2)15-6-7-16-18(10-15)28-11-30(5)23(16)20-13(3)14(4)22(27)21-17-8-9-19(26)29-25(17)31-24(20)21/h6-10,12H,11H2,1-5H3;8-13,16H,4-7H2,1-3H3;7-11,13H,12H2,1-6H3;6-12H,1-5H3/q4*+1.

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

8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1809.98 g/mol, XLogP of 26.16, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161368778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).