(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide

C21H24FN3O2 — CID 45179383

IUPAC(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)/C=C/C(C)C)C3)n1
InChIInChI=1S/C21H24FN3O2/c1-12(2)5-6-19(26)24-11-17-8-15-7-16(22)9-18(21(15)27-17)20-14(4)23-10-13(3)25-20/h5-7,9-10,12,17H,8,11H2,1-4H3,(H,24,26)/b6-5+
InChIKeyXRKVXBUPFPIFBS-AATRIKPKSA-N
MW369.44 g/mol
LogP3.53
Rot. Bonds5

About (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide

(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide (PubChem CID 45179383) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide
PubChem CID45179383
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)/C=C/C(C)C)C3)n1
InChIInChI=1S/C21H24FN3O2/c1-12(2)5-6-19(26)24-11-17-8-15-7-16(22)9-18(21(15)27-17)20-14(4)23-10-13(3)25-20/h5-7,9-10,12,17H,8,11H2,1-4H3,(H,24,26)/b6-5+
InChIKeyXRKVXBUPFPIFBS-AATRIKPKSA-N
XLogP3.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 74843567
3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 74792007
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide
CID 42247606
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 42397634
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-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1H-indole-6-carboxamide
CID 45167896
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-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
CID 125158865
2-(3-chlorophenyl)-N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42317627
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42247953
N-[[7-(2,6-difluorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 58747562
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazine-2-carboxamide
CID 45181979

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide?
The IUPAC name of (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide (CID 45179383) is (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide is Cc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)/C=C/C(C)C)C3)n1.
What is the InChIKey of (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide?
The InChIKey is XRKVXBUPFPIFBS-AATRIKPKSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-12(2)5-6-19(26)24-11-17-8-15-7-16(22)9-18(21(15)27-17)20-14(4)23-10-13(3)25-20/h5-7,9-10,12,17H,8,11H2,1-4H3,(H,24,26)/b6-5+.
What are the key properties of (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide?
(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide has a molecular weight of 369.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide is sourced from PubChem (CID 45179383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).