2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C20H21FN4O4 — CID 170157170

About 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170157170) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170157170
• Molecular Formula: C20H21FN4O4
• Molecular Weight: 400.41 g/mol
• Exact Mass: 400.15
• IUPAC Name: 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: O=CC(=O)C1c2cc(N3C4CNCC3C4)c(F)cc2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C20H21FN4O4/c21-14-3-10-8-24(15-1-2-18(28)23-20(15)29)19(17(27)9-26)13(10)5-16(14)25-11-4-12(25)7-22-6-11/h3,5,9,11-12,15,19,22H,1-2,4,6-8H2,(H,23,28,29)
• InChIKey: SUVBIBDOZVQBBB-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.41
LogP ≤ 5	-0.19
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-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170157170) is 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2cc(N3C4CNCC3C4)c(F)cc2CN1C1CCC(=O)NC1=O.

What is the InChIKey of 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is SUVBIBDOZVQBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-14-3-10-8-24(15-1-2-18(28)23-20(15)29)19(17(27)9-26)13(10)5-16(14)25-11-4-12(25)7-22-6-11/h3,5,9,11-12,15,19,22H,1-2,4,6-8H2,(H,23,28,29).

What are the key properties of 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 400.41 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170157170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).