5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine

C24H23FN3O+ — CID 171407204

IUPAC5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc2c(n1)oc1c(-c3cc(F)c(C)c[n+]3C)c(C)cc(C(C)(C)C)c12
InChIInChI=1S/C24H23FN3O/c1-13-10-16(24(3,4)5)21-15-8-9-19(26-6)27-23(15)29-22(21)20(13)18-11-17(25)14(2)12-28(18)7/h8-12H,1-5,7H3/q+1
InChIKeyISFLBNHZGOBDLK-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.08
Rot. Bonds1

About 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine

5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 171407204) has the molecular formula C24H23FN3O+ and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID171407204
Molecular FormulaC24H23FN3O+
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc2c(n1)oc1c(-c3cc(F)c(C)c[n+]3C)c(C)cc(C(C)(C)C)c12
InChIInChI=1S/C24H23FN3O/c1-13-10-16(24(3,4)5)21-15-8-9-19(26-6)27-23(15)29-22(21)20(13)18-11-17(25)14(2)12-28(18)7/h8-12H,1-5,7H3/q+1
InChIKeyISFLBNHZGOBDLK-UHFFFAOYSA-N
XLogP6.08
TPSA34.27 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778695
8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine
CID 164778792
2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464396
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464606
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157370919
9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
CID 171407178
[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 154615865
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161347793
5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849586
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 171407204) is 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine is [C-]#[N+]c1ccc2c(n1)oc1c(-c3cc(F)c(C)c[n+]3C)c(C)cc(C(C)(C)C)c12.
What is the InChIKey of 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ISFLBNHZGOBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN3O/c1-13-10-16(24(3,4)5)21-15-8-9-19(26-6)27-23(15)29-22(21)20(13)18-11-17(25)14(2)12-28(18)7/h8-12H,1-5,7H3/q+1.
What are the key properties of 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine?
5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 388.47 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 171407204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).