3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H32FN3O4 — CID 177017638

IUPAC3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CCC(O)(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C2(CCCCC2)C1
InChIInChI=1S/C25H32FN3O4/c1-2-28-13-12-25(33,24(15-28)10-4-3-5-11-24)18-7-6-16-17(21(18)26)14-29(23(16)32)19-8-9-20(30)27-22(19)31/h6-7,19,33H,2-5,8-15H2,1H3,(H,27,30,31)
InChIKeyBEDIWFFUTMYWAV-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.45
Rot. Bonds3

About 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177017638) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177017638
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CCC(O)(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C2(CCCCC2)C1
InChIInChI=1S/C25H32FN3O4/c1-2-28-13-12-25(33,24(15-28)10-4-3-5-11-24)18-7-6-16-17(21(18)26)14-29(23(16)32)19-8-9-20(30)27-22(19)31/h6-7,19,33H,2-5,8-15H2,1H3,(H,27,30,31)
InChIKeyBEDIWFFUTMYWAV-UHFFFAOYSA-N
XLogP2.45
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2R)-5,7-diethyl-16-fluoro-2-hydroxy-12-oxo-5,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-trien-13-yl]piperidine-2,6-dione
CID 177018246
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017010
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[13-[(4-cyclopropyloxyphenyl)methyl]-15-ethyl-10-hydroxy-5-oxo-4,13-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7-trien-4-yl]piperidine-2,6-dione
CID 177018197
tert-butyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetate
CID 176695323
N-butan-2-ylcyclohexanamine;3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190602
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 177017709
3-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578
3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017756
3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166865134
3-[7-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738897

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177017638) is 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN1CCC(O)(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C2(CCCCC2)C1.
What is the InChIKey of 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BEDIWFFUTMYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-2-28-13-12-25(33,24(15-28)10-4-3-5-11-24)18-7-6-16-17(21(18)26)14-29(23(16)32)19-8-9-20(30)27-22(19)31/h6-7,19,33H,2-5,8-15H2,1H3,(H,27,30,31).
What are the key properties of 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 457.55 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).