5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

C22H15F2N2O+ — CID 153464737

About 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 153464737) has the molecular formula C22H15F2N2O+ and a molecular weight of 361.37 g/mol. Its IUPAC name is 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 153464737
• Molecular Formula: C22H15F2N2O+
• Molecular Weight: 361.37 g/mol
• Exact Mass: 361.11
• IUPAC Name: 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
• SMILES: Cc1cc(F)c2c(oc3nc(F)c4ccccc4c32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C22H15F2N2O/c1-12-11-15(23)19-18-13-7-3-4-8-14(13)21(24)25-22(18)27-20(19)17(12)16-9-5-6-10-26(16)2/h3-11H,1-2H3/q+1
• InChIKey: PKJKJBWMKFZPBT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.37
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (CID 153464737) is 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is Cc1cc(F)c2c(oc3nc(F)c4ccccc4c32)c1-c1cccc[n+]1C.

What is the InChIKey of 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is PKJKJBWMKFZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N2O/c1-12-11-15(23)19-18-13-7-3-4-8-14(13)21(24)25-22(18)27-20(19)17(12)16-9-5-6-10-26(16)2/h3-11H,1-2H3/q+1.

What are the key properties of 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 361.37 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 153464737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).