N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide

C25H26FN3O5 — CID 42163589

IUPACN-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)c(OC)c1OC
InChIInChI=1S/C25H26FN3O5/c1-13-11-27-14(2)21(29-13)16-6-8-19(26)18-10-15(34-22(16)18)12-28-25(30)17-7-9-20(31-3)24(33-5)23(17)32-4/h6-9,11,15H,10,12H2,1-5H3,(H,28,30)/t15-/m0/s1
InChIKeyLQMAAALHLLWWHR-HNNXBMFYSA-N
MW467.50 g/mol
LogP3.66
Rot. Bonds7

About N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide

N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide (PubChem CID 42163589) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide
PubChem CID42163589
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC NameN-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)c(OC)c1OC
InChIInChI=1S/C25H26FN3O5/c1-13-11-27-14(2)21(29-13)16-6-8-19(26)18-10-15(34-22(16)18)12-28-25(30)17-7-9-20(31-3)24(33-5)23(17)32-4/h6-9,11,15H,10,12H2,1-5H3,(H,28,30)/t15-/m0/s1
InChIKeyLQMAAALHLLWWHR-HNNXBMFYSA-N
XLogP3.66
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dimethylbenzamide
CID 42340372
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide
CID 42398609
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 45186965
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 45175604
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 45181356
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 42189849
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 45171979
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 45169014
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1H-indol-3-yl)acetamide
CID 42325093
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
CID 45186163
2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45166821
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42247953

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide (CID 42163589) is N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)c(OC)c1OC.
What is the InChIKey of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide?
The InChIKey is LQMAAALHLLWWHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-13-11-27-14(2)21(29-13)16-6-8-19(26)18-10-15(34-22(16)18)12-28-25(30)17-7-9-20(31-3)24(33-5)23(17)32-4/h6-9,11,15H,10,12H2,1-5H3,(H,28,30)/t15-/m0/s1.
What are the key properties of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide?
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide has a molecular weight of 467.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 42163589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).