3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

C13H13FN2O3 — CID 141245440

IUPAC3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(F)(N2CC3CC=CC=C3C2=O)C(=O)N1
InChIInChI=1S/C13H13FN2O3/c14-13(6-5-10(17)15-12(13)19)16-7-8-3-1-2-4-9(8)11(16)18/h1-2,4,8H,3,5-7H2,(H,15,17,19)
InChIKeyXTVMZMIZLPPIEI-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.43
Rot. Bonds1

About 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 141245440) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID141245440
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(F)(N2CC3CC=CC=C3C2=O)C(=O)N1
InChIInChI=1S/C13H13FN2O3/c14-13(6-5-10(17)15-12(13)19)16-7-8-3-1-2-4-9(8)11(16)18/h1-2,4,8H,3,5-7H2,(H,15,17,19)
InChIKeyXTVMZMIZLPPIEI-UHFFFAOYSA-N
XLogP0.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione (CID 141245440) is 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(F)(N2CC3CC=CC=C3C2=O)C(=O)N1.
What is the InChIKey of 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is XTVMZMIZLPPIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-13(6-5-10(17)15-12(13)19)16-7-8-3-1-2-4-9(8)11(16)18/h1-2,4,8H,3,5-7H2,(H,15,17,19).
What are the key properties of 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 264.26 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 141245440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).