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

C23H20FN3O4 — CID 126463398

IUPACN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)CC(CNC(=O)c2ccc4c(c2)OCO4)O3)n1
InChIInChI=1S/C23H20FN3O4/c1-12-9-25-13(2)21(27-12)15-5-16-6-17(31-22(16)18(24)7-15)10-26-23(28)14-3-4-19-20(8-14)30-11-29-19/h3-5,7-9,17H,6,10-11H2,1-2H3,(H,26,28)
InChIKeyGSDDLJMOAUWLMP-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.36
Rot. Bonds4

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

N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 126463398) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID126463398
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC NameN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)CC(CNC(=O)c2ccc4c(c2)OCO4)O3)n1
InChIInChI=1S/C23H20FN3O4/c1-12-9-25-13(2)21(27-12)15-5-16-6-17(31-22(16)18(24)7-15)10-26-23(28)14-3-4-19-20(8-14)30-11-29-19/h3-5,7-9,17H,6,10-11H2,1-2H3,(H,26,28)
InChIKeyGSDDLJMOAUWLMP-UHFFFAOYSA-N
XLogP3.36
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazine-2-carboxamide
CID 45181979
(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42423325
N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 42461633
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1H-indole-6-carboxamide
CID 45167896
N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42376329
2-(cyclohexen-1-yl)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42538480
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
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
CID 125158865
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
CID 125158863
N-[[(2R)-7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 42407346
N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 26348672
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085665

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 126463398) is N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cc1cnc(C)c(-c2cc(F)c3c(c2)CC(CNC(=O)c2ccc4c(c2)OCO4)O3)n1.
What is the InChIKey of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GSDDLJMOAUWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-12-9-25-13(2)21(27-12)15-5-16-6-17(31-22(16)18(24)7-15)10-26-23(28)14-3-4-19-20(8-14)30-11-29-19/h3-5,7-9,17H,6,10-11H2,1-2H3,(H,26,28).
What are the key properties of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126463398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).