2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C21H17FN4O4 — CID 171588120

IUPAC2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(Cc2ccc(F)nc2)C4)C(=O)N1
InChIInChI=1S/C21H17FN4O4/c22-17-3-1-11(7-23-17)8-25-9-12-5-14-15(6-13(12)10-25)21(30)26(20(14)29)16-2-4-18(27)24-19(16)28/h1,3,5-7,16H,2,4,8-10H2,(H,24,27,28)
InChIKeyBQYKICDLADQERS-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.14
Rot. Bonds3

About 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 171588120) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID171588120
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(Cc2ccc(F)nc2)C4)C(=O)N1
InChIInChI=1S/C21H17FN4O4/c22-17-3-1-11(7-23-17)8-25-9-12-5-14-15(6-13(12)10-25)21(30)26(20(14)29)16-2-4-18(27)24-19(16)28/h1,3,5-7,16H,2,4,8-10H2,(H,24,27,28)
InChIKeyBQYKICDLADQERS-UHFFFAOYSA-N
XLogP1.14
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728282
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbaldehyde
CID 170978784
3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500977
7-(2,6-dioxopiperidin-3-yl)-3a,4,10,10a-tetrahydroisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 172549870
2-(2,6-dioxopiperidin-3-yl)-6-methyl-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
CID 170402784
7-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 171588178
5-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168872170
6-chloro-2-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 155905642
5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyridine-2-carbonitrile
CID 169310387

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 171588120) is 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(Cc2ccc(F)nc2)C4)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is BQYKICDLADQERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c22-17-3-1-11(7-23-17)8-25-9-12-5-14-15(6-13(12)10-25)21(30)26(20(14)29)16-2-4-18(27)24-19(16)28/h1,3,5-7,16H,2,4,8-10H2,(H,24,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 408.39 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-6-[(6-fluoro-3-pyridinyl)methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 171588120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).