1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C13H12FN3O3 — CID 140817660

IUPAC1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]N1C(=O)C([2H])([2H])CC([2H])(N2Cc3c(cc(F)cc3N([2H])[2H])C2=O)C1=O
InChIInChI=1S/C13H12FN3O3/c14-6-3-7-8(9(15)4-6)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5,15H2,(H,16,18,19)/i2D2,10D/hD3
InChIKeyZLSXUIDRXBLOLG-CVBZDNMESA-N
MW283.29 g/mol
LogP0.17
Rot. Bonds2

About 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817660) has the molecular formula C13H12FN3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID140817660
Molecular FormulaC13H12FN3O3
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]N1C(=O)C([2H])([2H])CC([2H])(N2Cc3c(cc(F)cc3N([2H])[2H])C2=O)C1=O
InChIInChI=1S/C13H12FN3O3/c14-6-3-7-8(9(15)4-6)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5,15H2,(H,16,18,19)/i2D2,10D/hD3
InChIKeyZLSXUIDRXBLOLG-CVBZDNMESA-N
XLogP0.17
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S)-3-(7-amino-1,1-dideuterio-5-fluoro-3-oxoisoindol-2-yl)-3,4,4,5,5-pentadeuteriopiperidine-2,6-dione
CID 140817522
(3S)-3-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentadeuteriopiperidine-2,6-dione
CID 140817631
(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817384
(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
CID 140817295
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 58525684
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3,3,5-trideuterio-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 77107517
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
(3R)-3-deuterio-3-[7-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817485
3-[7-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841630

Frequently Asked Questions

What is the IUPAC name of 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817660) is 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]N1C(=O)C([2H])([2H])CC([2H])(N2Cc3c(cc(F)cc3N([2H])[2H])C2=O)C1=O.
What is the InChIKey of 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZLSXUIDRXBLOLG-CVBZDNMESA-N. The full InChI is InChI=1S/C13H12FN3O3/c14-6-3-7-8(9(15)4-6)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5,15H2,(H,16,18,19)/i2D2,10D/hD3.
What are the key properties of 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 283.29 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetradeuterio-5-[7-(dideuterioamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).