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

C27H23F5N3O+ — CID 147567941

About 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

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 (PubChem CID 147567941) has the molecular formula C27H23F5N3O+ and a molecular weight of 500.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 147567941
• Molecular Formula: C27H23F5N3O+
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.18
• IUPAC Name: 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
• SMILES: Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1C
• InChI: InChI=1S/C27H23F5N3O/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/h6-10,12H,11H2,1-5H3/q+1
• InChIKey: MEMHUEXUVLVHMX-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 42.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 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?

The IUPAC name of 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 (CID 147567941) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1C.

What is the InChIKey of 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?

The InChIKey is MEMHUEXUVLVHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N3O/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/h6-10,12H,11H2,1-5H3/q+1.

What are the key properties of 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?

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 has a molecular weight of 500.49 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 147567941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).