3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H27FN4O3 — CID 176841283

IUPAC3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C1([2H])N(c2cc(F)c3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C([2H])([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C21H27FN4O3/c1-21(2,3)25-8-6-24(7-9-25)14-10-13-12-26(20(29)18(13)15(22)11-14)16-4-5-17(27)23-19(16)28/h10-11,16H,4-9,12H2,1-3H3,(H,23,27,28)/i6D2,7D2,8D2,9D2
InChIKeyDKFRVTBJELEIPP-COMRDEPKSA-N
MW410.52 g/mol
LogP1.51
Rot. Bonds2

About 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176841283) has the molecular formula C21H27FN4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176841283
Molecular FormulaC21H27FN4O3
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Name3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C1([2H])N(c2cc(F)c3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C([2H])([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C21H27FN4O3/c1-21(2,3)25-8-6-24(7-9-25)14-10-13-12-26(20(29)18(13)15(22)11-14)16-4-5-17(27)23-19(16)28/h10-11,16H,4-9,12H2,1-3H3,(H,23,27,28)/i6D2,7D2,8D2,9D2
InChIKeyDKFRVTBJELEIPP-COMRDEPKSA-N
XLogP1.51
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841558
3-[6-(1-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-yl)-4,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841716
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
(3S)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841571
(3R)-3-[6-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-4,5,7-trifluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841366
3-[6-(1-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841556
3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206397
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
5-tert-butyl-7-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161388015
(3R)-3-[6-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841487
(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171069824
3-(4-fluoro-3-oxo-6-pyridin-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171545904

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176841283) is 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C1([2H])N(c2cc(F)c3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C([2H])([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])[2H].
What is the InChIKey of 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DKFRVTBJELEIPP-COMRDEPKSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-21(2,3)25-8-6-24(7-9-25)14-10-13-12-26(20(29)18(13)15(22)11-14)16-4-5-17(27)23-19(16)28/h10-11,16H,4-9,12H2,1-3H3,(H,23,27,28)/i6D2,7D2,8D2,9D2.
What are the key properties of 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176841283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).