(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione

C13H12FN3O3 — CID 140817295

IUPAC(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
SMILES[2H]c1c(N)c2c(c([2H])c1F)C(=O)N([C@@H]1C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2
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)/t10-/m0/s1/i1D2,2D2,3D,4D
InChIKeyZLSXUIDRXBLOLG-RINPJCOHSA-N
MW283.29 g/mol
LogP0.17
Rot. Bonds1

About (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione

(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione (PubChem CID 140817295) has the molecular formula C13H12FN3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione.

Molecular Properties

Compound Name(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
PubChem CID140817295
Molecular FormulaC13H12FN3O3
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
SMILES[2H]c1c(N)c2c(c([2H])c1F)C(=O)N([C@@H]1C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2
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)/t10-/m0/s1/i1D2,2D2,3D,4D
InChIKeyZLSXUIDRXBLOLG-RINPJCOHSA-N
XLogP0.17
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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'}

Analyze (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-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

(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
5-(7-amino-4,5,6-trideuterio-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
CID 46208616
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
CID 88575828
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
(3S)-3-(7-amino-1,1-dideuterio-5-fluoro-3-oxoisoindol-2-yl)-3,4,4,5,5-pentadeuteriopiperidine-2,6-dione
CID 140817522
3-(7-amino-4,5-dideuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 46865765
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
(5S)-3,3,4,4-tetradeuterio-5-[4,5,6-trideuterio-3-oxo-7-[[2,3,5,6-tetradeuterio-4-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915228
(5R)-3,3,4,4-tetradeuterio-5-[4,5,6-trideuterio-3-oxo-7-[[2,3,5,6-tetradeuterio-4-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915115
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3,3,4,4-tetradeuterio-5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817561
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione?
The IUPAC name of (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) is (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione.
What is the SMILES notation for (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione?
The canonical SMILES for (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione is [2H]c1c(N)c2c(c([2H])c1F)C(=O)N([C@@H]1C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2.
What is the InChIKey of (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione?
The InChIKey is ZLSXUIDRXBLOLG-RINPJCOHSA-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)/t10-/m0/s1/i1D2,2D2,3D,4D.
What are the key properties of (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione?
(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione has a molecular weight of 283.29 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione is sourced from PubChem (CID 140817295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).