5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C24H29F2N3O3 — CID 158244255

IUPAC5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(OC4CCCC4N4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H29F2N3O3/c1-15-5-8-20(22(30)27-15)29-14-16-13-17(6-7-18(16)23(29)31)32-21-4-2-3-19(21)28-11-9-24(25,26)10-12-28/h6-7,13,19-21H,1-5,8-12,14H2,(H,27,30)
InChIKeyGFXSGVYFKOZZHB-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.47
Rot. Bonds4

About 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 158244255) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID158244255
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(OC4CCCC4N4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H29F2N3O3/c1-15-5-8-20(22(30)27-15)29-14-16-13-17(6-7-18(16)23(29)31)32-21-4-2-3-19(21)28-11-9-24(25,26)10-12-28/h6-7,13,19-21H,1-5,8-12,14H2,(H,27,30)
InChIKeyGFXSGVYFKOZZHB-UHFFFAOYSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 158412061
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-thiomorpholin-4-ylcyclopentyl]oxy-3H-isoindol-1-one
CID 160830895
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(1,5-oxazocan-5-yl)cyclopentyl]oxy-3H-isoindol-1-one
CID 161477413
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 157402429
5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158074884
3-[6-[(2R)-2-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153392053
5-[2-(3-hydroxy-3-methylazetidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158363388
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178
3-[3-oxo-6-[(1S,2R)-2-piperidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300158
5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 147281041
3-[6-[(1R,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619792

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 158244255) is 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CCCC4N4CCC(F)(F)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is GFXSGVYFKOZZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-15-5-8-20(22(30)27-15)29-14-16-13-17(6-7-18(16)23(29)31)32-21-4-2-3-19(21)28-11-9-24(25,26)10-12-28/h6-7,13,19-21H,1-5,8-12,14H2,(H,27,30).
What are the key properties of 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 445.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158244255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).