3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H27F2N3O4 — CID 153392053

IUPAC3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC4CCCC[C@H]4N4CCC(F)(F)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H27F2N3O4/c24-23(25)9-10-27(13-23)17-3-1-2-4-19(17)32-15-5-6-16-14(11-15)12-28(22(16)31)18-7-8-20(29)26-21(18)30/h5-6,11,17-19H,1-4,7-10,12-13H2,(H,26,29,30)/t17-,18?,19?/m1/s1
InChIKeyVODVFEJFACDZRH-LMDPOFIKSA-N
MW447.48 g/mol
LogP2.48
Rot. Bonds4

About 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153392053) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID153392053
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC4CCCC[C@H]4N4CCC(F)(F)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H27F2N3O4/c24-23(25)9-10-27(13-23)17-3-1-2-4-19(17)32-15-5-6-16-14(11-15)12-28(22(16)31)18-7-8-20(29)26-21(18)30/h5-6,11,17-19H,1-4,7-10,12-13H2,(H,26,29,30)/t17-,18?,19?/m1/s1
InChIKeyVODVFEJFACDZRH-LMDPOFIKSA-N
XLogP2.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.48
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-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619859
3-[6-[(1R,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619792
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178
3-[6-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296646
3-[3-oxo-6-[(1S,2R)-2-piperidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300158
3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163662946
3-[6-[(1S,2R)-2-[3-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469696
5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158244255
3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470176
3-[6-[2-(3-hydroxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296643
3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane
CID 166469916
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153392053) is 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCCC[C@H]4N4CCC(F)(F)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VODVFEJFACDZRH-LMDPOFIKSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c24-23(25)9-10-27(13-23)17-3-1-2-4-19(17)32-15-5-6-16-14(11-15)12-28(22(16)31)18-7-8-20(29)26-21(18)30/h5-6,11,17-19H,1-4,7-10,12-13H2,(H,26,29,30)/t17-,18?,19?/m1/s1.
What are the key properties of 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 447.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153392053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).