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

C22H21FN4O4 — CID 91203454

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
SMILESCN(Cc1cccc2c(O)n(C3CCC(=O)NC3=O)cc12)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H21FN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,12,18,30H,8-9,11H2,1H3,(H,24,31)(H,25,28,29)
InChIKeyPJFXXAKNXMNRRX-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.13
Rot. Bonds4

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea (PubChem CID 91203454) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
PubChem CID91203454
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
SMILESCN(Cc1cccc2c(O)n(C3CCC(=O)NC3=O)cc12)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H21FN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,12,18,30H,8-9,11H2,1H3,(H,24,31)(H,25,28,29)
InChIKeyPJFXXAKNXMNRRX-UHFFFAOYSA-N
XLogP3.13
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
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-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea (CID 91203454) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea is CN(Cc1cccc2c(O)n(C3CCC(=O)NC3=O)cc12)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?
The InChIKey is PJFXXAKNXMNRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,12,18,30H,8-9,11H2,1H3,(H,24,31)(H,25,28,29).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea has a molecular weight of 424.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(3-fluorophenyl)-1-methylurea is sourced from PubChem (CID 91203454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).