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

C26H26FN3O4 — CID 74792007

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

3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 74792007) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 74792007
• Molecular Formula: C26H26FN3O4
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.19
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NCC2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1OC
• InChI: InChI=1S/C26H26FN3O4/c1-15-13-28-16(2)25(30-15)21-12-19(27)10-18-11-20(34-26(18)21)14-29-24(31)8-6-17-5-7-22(32-3)23(9-17)33-4/h5-10,12-13,20H,11,14H2,1-4H3,(H,29,31)
• InChIKey: QAOZXDROFKVINC-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

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

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

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is COc1ccc(C=CC(=O)NCC2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1OC.

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

The InChIKey is QAOZXDROFKVINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-15-13-28-16(2)25(30-15)21-12-19(27)10-18-11-20(34-26(18)21)14-29-24(31)8-6-17-5-7-22(32-3)23(9-17)33-4/h5-10,12-13,20H,11,14H2,1-4H3,(H,29,31).

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

3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 463.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 74792007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).