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

C25H30FN3O4 — CID 169311509

IUPAC3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(C(=O)CC5CCCC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H30FN3O4/c26-20-13-19-17(14-29(25(19)33)21-5-6-22(30)27-24(21)32)12-18(20)16-7-9-28(10-8-16)23(31)11-15-3-1-2-4-15/h12-13,15-16,21H,1-11,14H2,(H,27,30,32)
InChIKeyBNGXBMVWYLMHFS-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.87
Rot. Bonds4

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

3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311509) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311509
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(C(=O)CC5CCCC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H30FN3O4/c26-20-13-19-17(14-29(25(19)33)21-5-6-22(30)27-24(21)32)12-18(20)16-7-9-28(10-8-16)23(31)11-15-3-1-2-4-15/h12-13,15-16,21H,1-11,14H2,(H,27,30,32)
InChIKeyBNGXBMVWYLMHFS-UHFFFAOYSA-N
XLogP2.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310246
3-[5-fluoro-6-[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311089
3-(5-fluoro-3-oxo-6-piperidin-4-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 156787370
3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311522
[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamic acid
CID 170309502
3-[5-fluoro-6-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310948
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310074
3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311538
3-[6-[1-[(2-chlorothiophen-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309755
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[5-fluoro-6-[1-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309985

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311509) is 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(C(=O)CC5CCCC5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BNGXBMVWYLMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c26-20-13-19-17(14-29(25(19)33)21-5-6-22(30)27-24(21)32)12-18(20)16-7-9-28(10-8-16)23(31)11-15-3-1-2-4-15/h12-13,15-16,21H,1-11,14H2,(H,27,30,32).
What are the key properties of 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 455.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).