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

C23H28FN3O3 — CID 169310246

IUPAC3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(CC5CCC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28FN3O3/c24-19-11-18-16(13-27(23(18)30)20-4-5-21(28)25-22(20)29)10-17(19)15-6-8-26(9-7-15)12-14-2-1-3-14/h10-11,14-15,20H,1-9,12-13H2,(H,25,28,29)
InChIKeyXJZYMEOIRPFJPG-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.57
Rot. Bonds4

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

3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310246) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310246
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(CC5CCC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H28FN3O3/c24-19-11-18-16(13-27(23(18)30)20-4-5-21(28)25-22(20)29)10-17(19)15-6-8-26(9-7-15)12-14-2-1-3-14/h10-11,14-15,20H,1-9,12-13H2,(H,25,28,29)
InChIKeyXJZYMEOIRPFJPG-UHFFFAOYSA-N
XLogP2.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.57
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-[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-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311509
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-[(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-piperidin-4-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 156787370
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
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-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
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-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310630

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310246) is 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(CC5CCC5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XJZYMEOIRPFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c24-19-11-18-16(13-27(23(18)30)20-4-5-21(28)25-22(20)29)10-17(19)15-6-8-26(9-7-15)12-14-2-1-3-14/h10-11,14-15,20H,1-9,12-13H2,(H,25,28,29).
What are the key properties of 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 413.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).