3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione

C18H20F2N4O4 — CID 134580025

IUPAC3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCNCC4)cc(OC(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C18H20F2N4O4/c19-18(20)28-13-8-11(23-5-3-21-4-6-23)7-10-9-24(17(27)15(10)13)12-1-2-14(25)22-16(12)26/h7-8,12,18,21H,1-6,9H2,(H,22,25,26)
InChIKeyWVBTUHKMHOXQQA-UHFFFAOYSA-N
MW394.38 g/mol
LogP0.46
Rot. Bonds4

About 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134580025) has the molecular formula C18H20F2N4O4 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134580025
Molecular FormulaC18H20F2N4O4
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCNCC4)cc(OC(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C18H20F2N4O4/c19-18(20)28-13-8-11(23-5-3-21-4-6-23)7-10-9-24(17(27)15(10)13)12-1-2-14(25)22-16(12)26/h7-8,12,18,21H,1-6,9H2,(H,22,25,26)
InChIKeyWVBTUHKMHOXQQA-UHFFFAOYSA-N
XLogP0.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137919
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162741747
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]azanium
CID 163510675
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841283
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione
CID 164920052

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134580025) is 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCNCC4)cc(OC(F)F)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WVBTUHKMHOXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4/c19-18(20)28-13-8-11(23-5-3-21-4-6-23)7-10-9-24(17(27)15(10)13)12-1-2-14(25)22-16(12)26/h7-8,12,18,21H,1-6,9H2,(H,22,25,26).
What are the key properties of 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 394.38 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134580025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).