2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C21H24FN3O5 — CID 170162082

About 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170162082) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170162082
• Molecular Formula: C21H24FN3O5
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.17
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: O=CC(=O)C1c2cc(F)c(N3CCC(CO)CC3)cc2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C21H24FN3O5/c22-15-8-14-13(7-17(15)24-5-3-12(10-26)4-6-24)9-25(20(14)18(28)11-27)16-1-2-19(29)23-21(16)30/h7-8,11-12,16,20,26H,1-6,9-10H2,(H,23,29,30)
• InChIKey: RQBGLLBTAGTOIX-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170162082) is 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2cc(F)c(N3CCC(CO)CC3)cc2CN1C1CCC(=O)NC1=O.

What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is RQBGLLBTAGTOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c22-15-8-14-13(7-17(15)24-5-3-12(10-26)4-6-24)9-25(20(14)18(28)11-27)16-1-2-19(29)23-21(16)30/h7-8,11-12,16,20,26H,1-6,9-10H2,(H,23,29,30).

What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 417.44 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170162082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).