N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide

C21H19FN4O3 — CID 126465677

IUPACN-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)c2ccc[n+]([O-])c2)C3)n1
InChIInChI=1S/C21H19FN4O3/c1-12-9-23-13(2)19(25-12)18-8-16(22)6-15-7-17(29-20(15)18)10-24-21(27)14-4-3-5-26(28)11-14/h3-6,8-9,11,17H,7,10H2,1-2H3,(H,24,27)
InChIKeyIYGOWVYFKNJHJO-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.27
Rot. Bonds4

About N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 126465677) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID126465677
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)c2ccc[n+]([O-])c2)C3)n1
InChIInChI=1S/C21H19FN4O3/c1-12-9-23-13(2)19(25-12)18-8-16(22)6-15-7-17(29-20(15)18)10-24-21(27)14-4-3-5-26(28)11-14/h3-6,8-9,11,17H,7,10H2,1-2H3,(H,24,27)
InChIKeyIYGOWVYFKNJHJO-UHFFFAOYSA-N
XLogP2.27
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 126465677) is N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide is Cc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)c2ccc[n+]([O-])c2)C3)n1.
What is the InChIKey of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is IYGOWVYFKNJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-12-9-23-13(2)19(25-12)18-8-16(22)6-15-7-17(29-20(15)18)10-24-21(27)14-4-3-5-26(28)11-14/h3-6,8-9,11,17H,7,10H2,1-2H3,(H,24,27).
What are the key properties of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 126465677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).