8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline

C26H24FN2O+ — CID 153464799

About 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline

8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 153464799) has the molecular formula C26H24FN2O+ and a molecular weight of 399.49 g/mol. Its IUPAC name is 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 153464799
• Molecular Formula: C26H24FN2O+
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.19
• IUPAC Name: 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2nc(F)c4ccccc4c23)[n+](C)cc1C(C)C
• InChI: InChI=1S/C26H24FN2O/c1-14(2)20-13-29(5)21(12-16(20)4)22-15(3)10-11-19-23-17-8-6-7-9-18(17)25(27)28-26(23)30-24(19)22/h6-14H,1-5H3/q+1
• InChIKey: YVDHRVANNNWHPN-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	6.51
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 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline (CID 153464799) is 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline is Cc1cc(-c2c(C)ccc3c2oc2nc(F)c4ccccc4c23)[n+](C)cc1C(C)C.

What is the InChIKey of 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is YVDHRVANNNWHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN2O/c1-14(2)20-13-29(5)21(12-16(20)4)22-15(3)10-11-19-23-17-8-6-7-9-18(17)25(27)28-26(23)30-24(19)22/h6-14H,1-5H3/q+1.

What are the key properties of 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline?

8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 399.49 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 153464799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).