N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid

C26H28F3N3O7 — CID 158809192

About N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158809192) has the molecular formula C26H28F3N3O7 and a molecular weight of 551.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158809192
• Molecular Formula: C26H28F3N3O7
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(CC)n1nc(C(=O)NC2COc3ccccc32)c2cc(OC)c(OC)cc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N3O5.C2HF3O2/c1-5-14(6-2)27-24(29)17-12-21(31-4)20(30-3)11-16(17)22(26-27)23(28)25-18-13-32-19-10-8-7-9-15(18)19;3-2(4,5)1(6)7/h7-12,14,18H,5-6,13H2,1-4H3,(H,25,28);(H,6,7)
• InChIKey: IULQCEFCOZKKIF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 158809192) is N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid is CCC(CC)n1nc(C(=O)NC2COc3ccccc32)c2cc(OC)c(OC)cc2c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IULQCEFCOZKKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5.C2HF3O2/c1-5-14(6-2)27-24(29)17-12-21(31-4)20(30-3)11-16(17)22(26-27)23(28)25-18-13-32-19-10-8-7-9-15(18)19;3-2(4,5)1(6)7/h7-12,14,18H,5-6,13H2,1-4H3,(H,25,28);(H,6,7).

What are the key properties of N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid?

N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1-benzofuran-3-yl)-6,7-dimethoxy-4-oxo-3-pentan-3-ylphthalazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158809192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).