2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C21H23FN4O4 — CID 170156526

IUPAC2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2c(F)cc(N3CC4CCC3CN4)cc2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C21H23FN4O4/c22-15-6-14(25-9-12-1-2-13(25)7-23-12)5-11-8-26(20(19(11)15)17(28)10-27)16-3-4-18(29)24-21(16)30/h5-6,10,12-13,16,20,23H,1-4,7-9H2,(H,24,29,30)
InChIKeyBYEGAHNLQOSYFA-UHFFFAOYSA-N
MW414.44 g/mol
LogP0.20
Rot. Bonds4

About 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170156526) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID170156526
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2c(F)cc(N3CC4CCC3CN4)cc2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C21H23FN4O4/c22-15-6-14(25-9-12-1-2-13(25)7-23-12)5-11-8-26(20(19(11)15)17(28)10-27)16-3-4-18(29)24-21(16)30/h5-6,10,12-13,16,20,23H,1-4,7-9H2,(H,24,29,30)
InChIKeyBYEGAHNLQOSYFA-UHFFFAOYSA-N
XLogP0.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170156886
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
2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170156860
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
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
3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880248
2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170162082
2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170157330
2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170157721
2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
CID 170171023
2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170157640
2-[6-[8-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170157614

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170156526) is 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2c(F)cc(N3CC4CCC3CN4)cc2CN1C1CCC(=O)NC1=O.
What is the InChIKey of 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is BYEGAHNLQOSYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c22-15-6-14(25-9-12-1-2-13(25)7-23-12)5-11-8-26(20(19(11)15)17(28)10-27)16-3-4-18(29)24-21(16)30/h5-6,10,12-13,16,20,23H,1-4,7-9H2,(H,24,29,30).
What are the key properties of 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 414.44 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170156526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).