4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide

C23H21FN4O5 — CID 167088474

IUPAC4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H21FN4O5/c1-2-25-20(30)13-5-3-12(4-6-13)11-26-17-10-15-14(9-16(17)24)22(32)28(23(15)33)18-7-8-19(29)27-21(18)31/h3-6,9-10,18,26H,2,7-8,11H2,1H3,(H,25,30)(H,27,29,31)
InChIKeyVIIPODQCUPDLBX-UHFFFAOYSA-N
MW452.44 g/mol
LogP1.59
Rot. Bonds6

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide

4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide (PubChem CID 167088474) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide
PubChem CID167088474
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H21FN4O5/c1-2-25-20(30)13-5-3-12(4-6-13)11-26-17-10-15-14(9-16(17)24)22(32)28(23(15)33)18-7-8-19(29)27-21(18)31/h3-6,9-10,18,26H,2,7-8,11H2,1H3,(H,25,30)(H,27,29,31)
InChIKeyVIIPODQCUPDLBX-UHFFFAOYSA-N
XLogP1.59
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide
CID 167088586
4-tert-butyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 24788307
4-acetyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 71122531
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
CID 166545974
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 175333500
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide
CID 178099817
2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
CID 171158327
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzamide
CID 175730464
2-(2,6-dioxopiperidin-3-yl)-N-[(1-ethylcyclopentyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 166426918
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
CID 167513345
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide
CID 168863719

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide (CID 167088474) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide?
The InChIKey is VIIPODQCUPDLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-2-25-20(30)13-5-3-12(4-6-13)11-26-17-10-15-14(9-16(17)24)22(32)28(23(15)33)18-7-8-19(29)27-21(18)31/h3-6,9-10,18,26H,2,7-8,11H2,1H3,(H,25,30)(H,27,29,31).
What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide?
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide has a molecular weight of 452.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 167088474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).