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

C25H22F2N3O+ — CID 147591651

About 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[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 (PubChem CID 147591651) has the molecular formula C25H22F2N3O+ and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 147591651
• Molecular Formula: C25H22F2N3O+
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.17
• IUPAC Name: 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C
• InChI: InChI=1S/C25H22F2N3O/c1-12(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/h6-12H,1-5H3/q+1
• InChIKey: CQBUGCRVMHYVJY-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 42.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	6.04
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 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (CID 147591651) is 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.

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

The InChIKey is CQBUGCRVMHYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N3O/c1-12(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/h6-12H,1-5H3/q+1.

What are the key properties of 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[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 has a molecular weight of 418.47 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-6,7-dimethyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 147591651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).