2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile

C21H17FN4O4 — CID 130389158

IUPAC2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc3c2CN(C2(O)CCC(=O)NC2=O)C3=O)c1F
InChIInChI=1S/C21H17FN4O4/c22-18-12(9-23)3-1-4-13(18)10-24-16-6-2-5-14-15(16)11-26(19(14)28)21(30)8-7-17(27)25-20(21)29/h1-6,24,30H,7-8,10-11H2,(H,25,27,29)
InChIKeyKGUOJJHPRWTDMK-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.39
Rot. Bonds4

About 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile

2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile (PubChem CID 130389158) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
PubChem CID130389158
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc3c2CN(C2(O)CCC(=O)NC2=O)C3=O)c1F
InChIInChI=1S/C21H17FN4O4/c22-18-12(9-23)3-1-4-13(18)10-24-16-6-2-5-14-15(16)11-26(19(14)28)21(30)8-7-17(27)25-20(21)29/h1-6,24,30H,7-8,10-11H2,(H,25,27,29)
InChIKeyKGUOJJHPRWTDMK-UHFFFAOYSA-N
XLogP1.39
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile (CID 130389158) is 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNc2cccc3c2CN(C2(O)CCC(=O)NC2=O)C3=O)c1F.
What is the InChIKey of 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
The InChIKey is KGUOJJHPRWTDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c22-18-12(9-23)3-1-4-13(18)10-24-16-6-2-5-14-15(16)11-26(19(14)28)21(30)8-7-17(27)25-20(21)29/h1-6,24,30H,7-8,10-11H2,(H,25,27,29).
What are the key properties of 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile has a molecular weight of 408.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 130389158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).