3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H28FN3O4 — CID 169311018

IUPAC3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)CC(=O)N1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H28FN3O4/c1-13(2)9-21(29)26-7-5-14(6-8-26)16-10-15(24)11-17-18(16)12-27(23(17)31)19-3-4-20(28)25-22(19)30/h10-11,13-14,19H,3-9,12H2,1-2H3,(H,25,28,30)
InChIKeyWCZDBIHJOFIRDL-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.34
Rot. Bonds4

About 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311018) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311018
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)CC(=O)N1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H28FN3O4/c1-13(2)9-21(29)26-7-5-14(6-8-26)16-10-15(24)11-17-18(16)12-27(23(17)31)19-3-4-20(28)25-22(19)30/h10-11,13-14,19H,3-9,12H2,1-2H3,(H,25,28,30)
InChIKeyWCZDBIHJOFIRDL-UHFFFAOYSA-N
XLogP2.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309526
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310335
3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310036
3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311616
3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311653
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310584
2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 169310560
3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310597
3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310158
3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309753

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311018) is 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)CC(=O)N1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WCZDBIHJOFIRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-13(2)9-21(29)26-7-5-14(6-8-26)16-10-15(24)11-17-18(16)12-27(23(17)31)19-3-4-20(28)25-22(19)30/h10-11,13-14,19H,3-9,12H2,1-2H3,(H,25,28,30).
What are the key properties of 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 429.49 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).