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

C22H25FN4O4 — CID 176841259

IUPAC5-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione
SMILESCC(C)(C)N1CC2CC(C1)N2c1cc2c(cc1F)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H25FN4O4/c1-22(2,3)25-9-11-6-12(10-25)26(11)17-8-14-13(7-15(17)23)20(30)27(21(14)31)16-4-5-18(28)24-19(16)29/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,24,28,29)/t11?,12?,16-/m1/s1
InChIKeyPMHHTQWUITWELC-ZEPSKSRBSA-N
MW428.46 g/mol
LogP1.29
Rot. Bonds2

About 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

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 (PubChem CID 176841259) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione
PubChem CID176841259
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name5-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione
SMILESCC(C)(C)N1CC2CC(C1)N2c1cc2c(cc1F)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H25FN4O4/c1-22(2,3)25-9-11-6-12(10-25)26(11)17-8-14-13(7-15(17)23)20(30)27(21(14)31)16-4-5-18(28)24-19(16)29/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,24,28,29)/t11?,12?,16-/m1/s1
InChIKeyPMHHTQWUITWELC-ZEPSKSRBSA-N
XLogP1.29
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
5-[3-[(1-deuteriopiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 175880460
5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155219589
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155218611
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
CID 171705556
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(1-iodoethyl)isoindole-1,3-dione
CID 174269765
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
2-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-propan-2-ylisoindole-1,3-dione
CID 167278640
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171393671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N1CC2CC(C1)N2c1cc2c(cc1F)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 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?
The InChIKey is PMHHTQWUITWELC-ZEPSKSRBSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-22(2,3)25-9-11-6-12(10-25)26(11)17-8-14-13(7-15(17)23)20(30)27(21(14)31)16-4-5-18(28)24-19(16)29/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,24,28,29)/t11?,12?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.46 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176841259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).