5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione

C21H25FN4O3 — CID 174121383

IUPAC5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(C)C)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H25FN4O3/c1-12(2)24-6-8-25(9-7-24)18-11-15-14(10-16(18)22)20(28)26(21(15)29)17-5-4-13(3)23-19(17)27/h10-12,17H,3-9H2,1-2H3,(H,23,27)
InChIKeyVOPUXJADQRZFNQ-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.74
Rot. Bonds3

About 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione

5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione (PubChem CID 174121383) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
PubChem CID174121383
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(C)C)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H25FN4O3/c1-12(2)24-6-8-25(9-7-24)18-11-15-14(10-16(18)22)20(28)26(21(15)29)17-5-4-13(3)23-19(17)27/h10-12,17H,3-9H2,1-2H3,(H,23,27)
InChIKeyVOPUXJADQRZFNQ-UHFFFAOYSA-N
XLogP1.74
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(2-methylpropyl)isoindole-1,3-dione
CID 174121381
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
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-(2-oxo-7-azaspiro[3.5]nonan-7-yl)isoindole-1,3-dione
CID 169258057
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]isoindole-1,3-dione
CID 171158257
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-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-propan-2-ylisoindole-1,3-dione
CID 167278640
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
CID 171158226
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(1-iodoethyl)isoindole-1,3-dione
CID 174269765
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetamide
CID 175947990
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxyacetaldehyde
CID 171481270

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione?
The IUPAC name of 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione (CID 174121383) is 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(C)C)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione?
The InChIKey is VOPUXJADQRZFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-12(2)24-6-8-25(9-7-24)18-11-15-14(10-16(18)22)20(28)26(21(15)29)17-5-4-13(3)23-19(17)27/h10-12,17H,3-9H2,1-2H3,(H,23,27).
What are the key properties of 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione?
5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione has a molecular weight of 400.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 174121383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).