2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile

C21H18FN3O4 — CID 166797545

IUPAC2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc3c2CN(C(O)(C=O)CCC=O)C3=O)c1F
InChIInChI=1S/C21H18FN3O4/c22-19-14(10-23)4-1-5-15(19)11-24-18-7-2-6-16-17(18)12-25(20(16)28)21(29,13-27)8-3-9-26/h1-2,4-7,9,13,24,29H,3,8,11-12H2
InChIKeyIRDQVRRQVDWIRB-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.13
Rot. Bonds8

About 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile

2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile (PubChem CID 166797545) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
PubChem CID166797545
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc3c2CN(C(O)(C=O)CCC=O)C3=O)c1F
InChIInChI=1S/C21H18FN3O4/c22-19-14(10-23)4-1-5-15(19)11-24-18-7-2-6-16-17(18)12-25(20(16)28)21(29,13-27)8-3-9-26/h1-2,4-7,9,13,24,29H,3,8,11-12H2
InChIKeyIRDQVRRQVDWIRB-UHFFFAOYSA-N
XLogP2.13
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile (CID 166797545) is 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNc2cccc3c2CN(C(O)(C=O)CCC=O)C3=O)c1F.
What is the InChIKey of 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
The InChIKey is IRDQVRRQVDWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c22-19-14(10-23)4-1-5-15(19)11-24-18-7-2-6-16-17(18)12-25(20(16)28)21(29,13-27)8-3-9-26/h1-2,4-7,9,13,24,29H,3,8,11-12H2.
What are the key properties of 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile?
2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile has a molecular weight of 395.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[[2-(2-hydroxy-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 166797545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).