1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

C21H18ClFN4O4 — CID 91275706

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(F)c(Cl)c4)ccc3c2O)C(=O)N1
InChIInChI=1S/C21H18ClFN4O4/c22-15-8-13(2-4-16(15)23)25-21(31)24-9-11-1-3-14-12(7-11)10-27(20(14)30)17-5-6-18(28)26-19(17)29/h1-4,7-8,10,17,30H,5-6,9H2,(H2,24,25,31)(H,26,28,29)
InChIKeyHCIJWSKRMINHCW-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.44
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (PubChem CID 91275706) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
PubChem CID91275706
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(F)c(Cl)c4)ccc3c2O)C(=O)N1
InChIInChI=1S/C21H18ClFN4O4/c22-15-8-13(2-4-16(15)23)25-21(31)24-9-11-1-3-14-12(7-11)10-27(20(14)30)17-5-6-18(28)26-19(17)29/h1-4,7-8,10,17,30H,5-6,9H2,(H2,24,25,31)(H,26,28,29)
InChIKeyHCIJWSKRMINHCW-UHFFFAOYSA-N
XLogP3.44
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (CID 91275706) is 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is O=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(F)c(Cl)c4)ccc3c2O)C(=O)N1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The InChIKey is HCIJWSKRMINHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c22-15-8-13(2-4-16(15)23)25-21(31)24-9-11-1-3-14-12(7-11)10-27(20(14)30)17-5-6-18(28)26-19(17)29/h1-4,7-8,10,17,30H,5-6,9H2,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea has a molecular weight of 444.85 g/mol, XLogP of 3.44, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is sourced from PubChem (CID 91275706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).