1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea

C23H20FN7O4 — CID 167907546

IUPAC1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea
SMILESO=C1CCC(N2Cc3cc(-n4cc(CNC(=O)Nc5ccccc5F)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H20FN7O4/c24-17-3-1-2-4-18(17)26-23(35)25-10-14-12-31(29-28-14)15-5-6-16-13(9-15)11-30(22(16)34)19-7-8-20(32)27-21(19)33/h1-6,9,12,19H,7-8,10-11H2,(H2,25,26,35)(H,27,32,33)
InChIKeyCCCHWDKUAYJMDS-UHFFFAOYSA-N
MW477.46 g/mol
LogP1.49
Rot. Bonds5

About 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea

1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea (PubChem CID 167907546) has the molecular formula C23H20FN7O4 and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea
PubChem CID167907546
Molecular FormulaC23H20FN7O4
Molecular Weight477.46 g/mol
Exact Mass477.16
IUPAC Name1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea
SMILESO=C1CCC(N2Cc3cc(-n4cc(CNC(=O)Nc5ccccc5F)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H20FN7O4/c24-17-3-1-2-4-18(17)26-23(35)25-10-14-12-31(29-28-14)15-5-6-16-13(9-15)11-30(22(16)34)19-7-8-20(32)27-21(19)33/h1-6,9,12,19H,7-8,10-11H2,(H2,25,26,35)(H,27,32,33)
InChIKeyCCCHWDKUAYJMDS-UHFFFAOYSA-N
XLogP1.49
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea
CID 167990868
3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406
3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide
CID 167857019
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399
3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167904853
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167754871
3-[6-[4-(2-amino-5-fluorophenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422852
3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167799972

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea (CID 167907546) is 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea is O=C1CCC(N2Cc3cc(-n4cc(CNC(=O)Nc5ccccc5F)nn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea?
The InChIKey is CCCHWDKUAYJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O4/c24-17-3-1-2-4-18(17)26-23(35)25-10-14-12-31(29-28-14)15-5-6-16-13(9-15)11-30(22(16)34)19-7-8-20(32)27-21(19)33/h1-6,9,12,19H,7-8,10-11H2,(H2,25,26,35)(H,27,32,33).
What are the key properties of 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea?
1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea has a molecular weight of 477.46 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 167907546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).