(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

C21H26F2N4O3 — CID 176841558

IUPAC(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
SMILES[2H]C1([2H])N(c2c(F)cc3c(c2F)CN([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)26-8-6-25(7-9-26)18-14(22)10-12-13(17(18)23)11-27(20(12)30)15-4-5-16(28)24-19(15)29/h10,15H,4-9,11H2,1-3H3,(H,24,28,29)/t15-/m1/s1/i6D2,7D2,8D2,9D2
InChIKeySUUHZQANNUZQRF-AGTGGSQKSA-N
MW428.51 g/mol
LogP1.65
Rot. Bonds2

About (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

(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 (PubChem CID 176841558) has the molecular formula C21H26F2N4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176841558
Molecular FormulaC21H26F2N4O3
Molecular Weight428.51 g/mol
Exact Mass428.25
IUPAC Name(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
SMILES[2H]C1([2H])N(c2c(F)cc3c(c2F)CN([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)26-8-6-25(7-9-26)18-14(22)10-12-13(17(18)23)11-27(20(12)30)15-4-5-16(28)24-19(15)29/h10,15H,4-9,11H2,1-3H3,(H,24,28,29)/t15-/m1/s1/i6D2,7D2,8D2,9D2
InChIKeySUUHZQANNUZQRF-AGTGGSQKSA-N
XLogP1.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
CID 171786471
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113
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
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
(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
(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
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1([2H])N(c2c(F)cc3c(c2F)CN([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])[2H].
What is the InChIKey of (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?
The InChIKey is SUUHZQANNUZQRF-AGTGGSQKSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-21(2,3)26-8-6-25(7-9-26)18-14(22)10-12-13(17(18)23)11-27(20(12)30)15-4-5-16(28)24-19(15)29/h10,15H,4-9,11H2,1-3H3,(H,24,28,29)/t15-/m1/s1/i6D2,7D2,8D2,9D2.
What are the key properties of (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?
(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 has a molecular weight of 428.51 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176841558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).