3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide

C23H22N6O4 — CID 20818898

About 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide

3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide (PubChem CID 20818898) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide
• PubChem CID: 20818898
• Molecular Formula: C23H22N6O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.17
• IUPAC Name: 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide
• SMILES: O=C(CCc1nc(-c2ccc3c(c2)CCO3)no1)NCCNc1n[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C23H22N6O4/c30-19(24-10-11-25-22-16-3-1-2-4-17(16)23(31)28-27-22)7-8-20-26-21(29-33-20)15-5-6-18-14(13-15)9-12-32-18/h1-6,13H,7-12H2,(H,24,30)(H,25,27)(H,28,31)
• InChIKey: RWPKOSGHWFQDSM-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 135.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide?

The IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide (CID 20818898) is 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide.

What is the SMILES notation for 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide?

The canonical SMILES for 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide is O=C(CCc1nc(-c2ccc3c(c2)CCO3)no1)NCCNc1n[nH]c(=O)c2ccccc12.

What is the InChIKey of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide?

The InChIKey is RWPKOSGHWFQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c30-19(24-10-11-25-22-16-3-1-2-4-17(16)23(31)28-27-22)7-8-20-26-21(29-33-20)15-5-6-18-14(13-15)9-12-32-18/h1-6,13H,7-12H2,(H,24,30)(H,25,27)(H,28,31).

What are the key properties of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide?

3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide has a molecular weight of 446.47 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide is sourced from PubChem (CID 20818898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).