(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

C21H27FN4O3 — CID 176841571

IUPAC(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
SMILES[2H]C1([2H])N(c2ccc3c(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/C21H27FN4O3/c1-21(2,3)25-10-8-24(9-11-25)15-5-4-13-14(18(15)22)12-26(20(13)29)16-6-7-17(27)23-19(16)28/h4-5,16H,6-12H2,1-3H3,(H,23,27,28)/t16-/m0/s1/i8D2,9D2,10D2,11D2
InChIKeyLBBKSCAKPGAGCG-TVBXVNSUSA-N
MW410.52 g/mol
LogP1.51
Rot. Bonds2

About (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

(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 (PubChem CID 176841571) has the molecular formula C21H27FN4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176841571
Molecular FormulaC21H27FN4O3
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Name(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
SMILES[2H]C1([2H])N(c2ccc3c(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/C21H27FN4O3/c1-21(2,3)25-10-8-24(9-11-25)15-5-4-13-14(18(15)22)12-26(20(13)29)16-6-7-17(27)23-19(16)28/h4-5,16H,6-12H2,1-3H3,(H,23,27,28)/t16-/m0/s1/i8D2,9D2,10D2,11D2
InChIKeyLBBKSCAKPGAGCG-TVBXVNSUSA-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 (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 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

(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)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841556
3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
tert-butyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetate
CID 176695323
3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171847110
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
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-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578
3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137576
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
3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1([2H])N(c2ccc3c(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 (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?
The InChIKey is LBBKSCAKPGAGCG-TVBXVNSUSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-21(2,3)25-10-8-24(9-11-25)15-5-4-13-14(18(15)22)12-26(20(13)29)16-6-7-17(27)23-19(16)28/h4-5,16H,6-12H2,1-3H3,(H,23,27,28)/t16-/m0/s1/i8D2,9D2,10D2,11D2.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 176841571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).