(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C13H10BrFN2O3 — CID 178078015

IUPAC(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(Br)cc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H10BrFN2O3/c14-9-4-6(15)3-7-8(9)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,16,18,19)/t10-/m0/s1
InChIKeyDZNZYGDEMJTGKW-JTQLQIEISA-N
MW341.14 g/mol
LogP1.35
Rot. Bonds1

About (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 178078015) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID178078015
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(Br)cc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H10BrFN2O3/c14-9-4-6(15)3-7-8(9)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,16,18,19)/t10-/m0/s1
InChIKeyDZNZYGDEMJTGKW-JTQLQIEISA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate
CID 166074332
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
3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841543
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310335
3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310633
3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309526
3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310281
3-[5-fluoro-3-oxo-7-[4-(pyridine-4-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311120

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 178078015) is (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(Br)cc(F)cc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is DZNZYGDEMJTGKW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-9-4-6(15)3-7-8(9)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,16,18,19)/t10-/m0/s1.
What are the key properties of (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 341.14 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 178078015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).