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

C24H30FN3O4 — CID 169311522

IUPAC3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(CC5CCOCC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H30FN3O4/c25-20-12-19-17(14-28(24(19)31)21-1-2-22(29)26-23(21)30)11-18(20)16-3-7-27(8-4-16)13-15-5-9-32-10-6-15/h11-12,15-16,21H,1-10,13-14H2,(H,26,29,30)
InChIKeyMRXYUCUQTYFJTD-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.19
Rot. Bonds4

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

3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311522) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311522
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(CC5CCOCC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H30FN3O4/c25-20-12-19-17(14-28(24(19)31)21-1-2-22(29)26-23(21)30)11-18(20)16-3-7-27(8-4-16)13-15-5-9-32-10-6-15/h11-12,15-16,21H,1-10,13-14H2,(H,26,29,30)
InChIKeyMRXYUCUQTYFJTD-UHFFFAOYSA-N
XLogP2.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[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-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310069
3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309823
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-[6-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311509
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
3-[5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311522) is 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(CC5CCOCC5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MRXYUCUQTYFJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c25-20-12-19-17(14-28(24(19)31)21-1-2-22(29)26-23(21)30)11-18(20)16-3-7-27(8-4-16)13-15-5-9-32-10-6-15/h11-12,15-16,21H,1-10,13-14H2,(H,26,29,30).
What are the key properties of 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 443.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[1-(oxan-4-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).