2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate

C21H16FN3O6 — CID 69245559

IUPAC2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate
SMILESO=C(OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O)c1ccncc1
InChIInChI=1S/C21H16FN3O6/c22-14-3-1-2-13-17(14)20(29)25(18(13)27)15-4-5-16(26)24(19(15)28)10-11-31-21(30)12-6-8-23-9-7-12/h1-3,6-9,15H,4-5,10-11H2
InChIKeySBXRFIUNIWXQKW-UHFFFAOYSA-N
MW425.37 g/mol
LogP1.19
Rot. Bonds5

About 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate

2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate (PubChem CID 69245559) has the molecular formula C21H16FN3O6 and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate
PubChem CID69245559
Molecular FormulaC21H16FN3O6
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate
SMILESO=C(OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O)c1ccncc1
InChIInChI=1S/C21H16FN3O6/c22-14-3-1-2-13-17(14)20(29)25(18(13)27)15-4-5-16(26)24(19(15)28)10-11-31-21(30)12-6-8-23-9-7-12/h1-3,6-9,15H,4-5,10-11H2
InChIKeySBXRFIUNIWXQKW-UHFFFAOYSA-N
XLogP1.19
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
CID 57392768
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-2-carboxylate
CID 57394497
Pyridin-2-ylmethyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 4780284
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
Methyl 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
CID 53603731
methyl 4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
CID 71923509
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 97458408
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone
CID 97458448
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone
CID 98777103
3-[3-[4-(pyridine-4-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177638156
3-[3-[4-(pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177660748

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate?
The IUPAC name of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate (CID 69245559) is 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate.
What is the SMILES notation for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate?
The canonical SMILES for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate is O=C(OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O)c1ccncc1.
What is the InChIKey of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate?
The InChIKey is SBXRFIUNIWXQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O6/c22-14-3-1-2-13-17(14)20(29)25(18(13)27)15-4-5-16(26)24(19(15)28)10-11-31-21(30)12-6-8-23-9-7-12/h1-3,6-9,15H,4-5,10-11H2.
What are the key properties of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate?
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-4-carboxylate is sourced from PubChem (CID 69245559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).