(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

C23H29FN4O3 — CID 176841487

IUPAC(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
SMILESCC(C)(C)N1CC2CCC(C1)N2c1cc2c(cc1F)C(=O)N([C@@H]1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H29FN4O3/c1-23(2,3)26-11-14-4-5-15(12-26)28(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)/t14?,15?,18-/m1/s1
InChIKeyCXHBDLAGFWJBQV-JTTJXQCZSA-N
MW428.51 g/mol
LogP2.04
Rot. Bonds2

About (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

(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 (PubChem CID 176841487) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176841487
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name(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
SMILESCC(C)(C)N1CC2CCC(C1)N2c1cc2c(cc1F)C(=O)N([C@@H]1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H29FN4O3/c1-23(2,3)26-11-14-4-5-15(12-26)28(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)/t14?,15?,18-/m1/s1
InChIKeyCXHBDLAGFWJBQV-JTTJXQCZSA-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 (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 with MolForge

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Related Compounds

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
5-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 176841530
5-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione
CID 176841259
(3R)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841649
(3S)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841863
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-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
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
(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-[6-(1-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841556

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)N1CC2CCC(C1)N2c1cc2c(cc1F)C(=O)N([C@@H]1CCC(=O)NC1=O)C2.
What is the InChIKey of (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?
The InChIKey is CXHBDLAGFWJBQV-JTTJXQCZSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-23(2,3)26-11-14-4-5-15(12-26)28(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)/t14?,15?,18-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 176841487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).