3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione

C19H20F2N4O2 — CID 175880386

IUPAC3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2cc3c(F)cc(N4CC5CCC(C4)N5)c(F)c3c2)C(=O)N1
InChIInChI=1S/C19H20F2N4O2/c20-14-5-16(24-6-10-1-2-11(7-24)22-10)18(21)13-9-25(8-12(13)14)15-3-4-17(26)23-19(15)27/h5,8-11,15,22H,1-4,6-7H2,(H,23,26,27)
InChIKeyCZPWSXKLNREONV-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.84
Rot. Bonds2

About 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione

3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880386) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione
PubChem CID175880386
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2cc3c(F)cc(N4CC5CCC(C4)N5)c(F)c3c2)C(=O)N1
InChIInChI=1S/C19H20F2N4O2/c20-14-5-16(24-6-10-1-2-11(7-24)22-10)18(21)13-9-25(8-12(13)14)15-3-4-17(26)23-19(15)27/h5,8-11,15,22H,1-4,6-7H2,(H,23,26,27)
InChIKeyCZPWSXKLNREONV-UHFFFAOYSA-N
XLogP1.84
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.84
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-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841543
3-(4-fluoroisoindol-2-yl)piperidine-2,6-dione
CID 150148571
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
3-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,6-difluoroisoindol-2-yl]piperidine-2,6-dione
CID 175880196
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158044
3-(5-bromoisoindol-2-yl)piperidine-2,6-dione
CID 91547260
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155218611
3-(5-fluoro-1,3-dihydroxyisoindol-2-yl)piperidine-2,6-dione
CID 175801319
3-[5-fluoro-6-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170006940
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
CID 171705556
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
2-[2-(2,6-dioxopiperidin-3-yl)-5,6-difluoroisoindol-1-yl]-2-oxoacetaldehyde
CID 155212165

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione (CID 175880386) is 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(n2cc3c(F)cc(N4CC5CCC(C4)N5)c(F)c3c2)C(=O)N1.
What is the InChIKey of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CZPWSXKLNREONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c20-14-5-16(24-6-10-1-2-11(7-24)22-10)18(21)13-9-25(8-12(13)14)15-3-4-17(26)23-19(15)27/h5,8-11,15,22H,1-4,6-7H2,(H,23,26,27).
What are the key properties of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione?
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 374.39 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-difluoroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).