3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

C13H14FN3O3 — CID 176565032

IUPAC3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESNC1=C(F)C2=C(CC1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C13H14FN3O3/c14-11-7-5-17(9-3-4-10(18)16-12(9)19)13(20)6(7)1-2-8(11)15/h9H,1-5,15H2,(H,16,18,19)
InChIKeyNVUUIUVNEFJOSN-UHFFFAOYSA-N
MW279.27 g/mol
LogP-0.14
Rot. Bonds1

About 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 176565032) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID176565032
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESNC1=C(F)C2=C(CC1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C13H14FN3O3/c14-11-7-5-17(9-3-4-10(18)16-12(9)19)13(20)6(7)1-2-8(11)15/h9H,1-5,15H2,(H,16,18,19)
InChIKeyNVUUIUVNEFJOSN-UHFFFAOYSA-N
XLogP-0.14
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-8H-cyclohepta[c]pyrrole-1,3-dione
CID 134581938
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-5,6-dihydroisoindole-1,3-dione
CID 134581950
3-(4-ethenyl-5-oxo-3-prop-1-en-2-yl-2H-pyrrol-1-yl)-3-fluoropiperidine-2,6-dione
CID 142305948
3-[3-[(Z)-but-2-en-2-yl]-4-(1-fluoroethenyl)-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 142305955
3-[3-Ethenyl-4-(1-fluoroethenyl)-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 142616667
3-[3-[(Z)-but-2-en-2-yl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-fluoropiperidine-2,6-dione
CID 145382042
2-(2,6-Dioxopiperidin-3-yl)-4-fluoro-5,6-dihydroisoindole-1,3-dione
CID 145407549
2-(2,6-Dioxopiperidin-3-yl)-7-fluoro-4,5-dihydroisoindole-1,3-dione
CID 147507530
(3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 154980430
3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 155468820
3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 156793781
3-(5-Fluoro-2-oxo-3,4-dihydrobenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258310

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione (CID 176565032) is 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione is NC1=C(F)C2=C(CC1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is NVUUIUVNEFJOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-11-7-5-17(9-3-4-10(18)16-12(9)19)13(20)6(7)1-2-8(11)15/h9H,1-5,15H2,(H,16,18,19).
What are the key properties of 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 279.27 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-7-fluoro-3-oxo-4,5-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 176565032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).