2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C21H24F2N4O4 — CID 170171679

About 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170171679) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170171679
• Molecular Formula: C21H24F2N4O4
• Molecular Weight: 434.44 g/mol
• Exact Mass: 434.18
• IUPAC Name: 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: CC1CNCC(C)N1c1c(F)c(F)cc2c1C(C(=O)C=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C21H24F2N4O4/c1-10-6-24-7-11(2)27(10)20-17-12(5-13(22)18(20)23)8-26(19(17)15(29)9-28)14-3-4-16(30)25-21(14)31/h5,9-11,14,19,24H,3-4,6-8H2,1-2H3,(H,25,30,31)
• InChIKey: JQGBBLRXJNCLNR-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.44
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170171679) is 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CC1CNCC(C)N1c1c(F)c(F)cc2c1C(C(=O)C=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is JQGBBLRXJNCLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-10-6-24-7-11(2)27(10)20-17-12(5-13(22)18(20)23)8-26(19(17)15(29)9-28)14-3-4-16(30)25-21(14)31/h5,9-11,14,19,24H,3-4,6-8H2,1-2H3,(H,25,30,31).

What are the key properties of 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 434.44 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170171679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).