3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C19H23FN4O2 — CID 175880248

IUPAC3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(F)ccc(N4CC5CCC4CN5)c3C2)C(=O)N1
InChIInChI=1S/C19H23FN4O2/c20-15-3-4-16(24-8-11-1-2-12(24)7-21-11)14-10-23(9-13(14)15)17-5-6-18(25)22-19(17)26/h3-4,11-12,17,21H,1-2,5-10H2,(H,22,25,26)
InChIKeyKOMMYPLQVGXQKA-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.89
Rot. Bonds2

About 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880248) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID175880248
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(F)ccc(N4CC5CCC4CN5)c3C2)C(=O)N1
InChIInChI=1S/C19H23FN4O2/c20-15-3-4-16(24-8-11-1-2-12(24)7-21-11)14-10-23(9-13(14)15)17-5-6-18(25)22-19(17)26/h3-4,11-12,17,21H,1-2,5-10H2,(H,22,25,26)
InChIKeyKOMMYPLQVGXQKA-UHFFFAOYSA-N
XLogP0.89
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175906629
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
5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155219589
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175906632
3-(4-propan-2-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 130335320
3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167156651
3-[4-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175855337
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158044
3-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158027
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219
3-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 171058791
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880248) is 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(F)ccc(N4CC5CCC4CN5)c3C2)C(=O)N1.
What is the InChIKey of 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KOMMYPLQVGXQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c20-15-3-4-16(24-8-11-1-2-12(24)7-21-11)14-10-23(9-13(14)15)17-5-6-18(25)22-19(17)26/h3-4,11-12,17,21H,1-2,5-10H2,(H,22,25,26).
What are the key properties of 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 358.42 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).