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

C25H24FN3O3 — CID 74843567

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

N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 74843567) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 74843567
• Molecular Formula: C25H24FN3O3
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.18
• IUPAC Name: N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NCC2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1
• InChI: InChI=1S/C25H24FN3O3/c1-15-13-27-16(2)24(29-15)22-12-19(26)10-18-11-21(32-25(18)22)14-28-23(30)9-6-17-4-7-20(31-3)8-5-17/h4-10,12-13,21H,11,14H2,1-3H3,(H,28,30)
• InChIKey: ZHKFKRBPPHZUEN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of 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) is N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NCC2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1.

What is the InChIKey of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is ZHKFKRBPPHZUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-15-13-27-16(2)24(29-15)22-12-19(26)10-18-11-21(32-25(18)22)14-28-23(30)9-6-17-4-7-20(31-3)8-5-17/h4-10,12-13,21H,11,14H2,1-3H3,(H,28,30).

What are the key properties of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?

N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 433.48 g/mol, XLogP of 4.04, 6 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]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 74843567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).