2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C21H22FN3O4 — CID 170171427

About 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170171427) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170171427
• Molecular Formula: C21H22FN3O4
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.16
• IUPAC Name: 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: O=CC(=O)C1c2c(ccc(F)c2C2CC3CC(C2)N3)CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C21H22FN3O4/c22-14-2-1-10-8-25(15-3-4-17(28)24-21(15)29)20(16(27)9-26)19(10)18(14)11-5-12-7-13(6-11)23-12/h1-2,9,11-13,15,20,23H,3-8H2,(H,24,28,29)
• InChIKey: KBLMULZJVHPOKE-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170171427) is 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2c(ccc(F)c2C2CC3CC(C2)N3)CN1C1CCC(=O)NC1=O.

What is the InChIKey of 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is KBLMULZJVHPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-14-2-1-10-8-25(15-3-4-17(28)24-21(15)29)20(16(27)9-26)19(10)18(14)11-5-12-7-13(6-11)23-12/h1-2,9,11-13,15,20,23H,3-8H2,(H,24,28,29).

What are the key properties of 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 399.42 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170171427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).