3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H29FN4O3 — CID 176841417

IUPAC3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)N1CC2CCC1CN2c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H29FN4O3/c1-23(2,3)28-12-14-4-5-15(28)11-26(14)19-8-13-10-27(22(31)16(13)9-17(19)24)18-6-7-20(29)25-21(18)30/h8-9,14-15,18H,4-7,10-12H2,1-3H3,(H,25,29,30)
InChIKeyJFLASHAYSHKLBD-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.04
Rot. Bonds2

About 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176841417) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176841417
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)N1CC2CCC1CN2c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H29FN4O3/c1-23(2,3)28-12-14-4-5-15(28)11-26(14)19-8-13-10-27(22(31)16(13)9-17(19)24)18-6-7-20(29)25-21(18)30/h8-9,14-15,18H,4-7,10-12H2,1-3H3,(H,25,29,30)
InChIKeyJFLASHAYSHKLBD-UHFFFAOYSA-N
XLogP2.04
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[6-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841487
(3S)-3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841770
3-[5-fluoro-6-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170006940
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310039
3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310616
5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176841828
tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 165137062
3-(5-fluoro-3-oxo-6-piperidin-4-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 156787370
3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311161

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176841417) is 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)N1CC2CCC1CN2c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JFLASHAYSHKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-23(2,3)28-12-14-4-5-15(28)11-26(14)19-8-13-10-27(22(31)16(13)9-17(19)24)18-6-7-20(29)25-21(18)30/h8-9,14-15,18H,4-7,10-12H2,1-3H3,(H,25,29,30).
What are the key properties of 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 428.51 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176841417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).