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

C20H18FN5O4 — CID 91265013

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4cc(F)ccn4)ccc3c2O)C(=O)N1
InChIInChI=1S/C20H18FN5O4/c21-13-5-6-22-16(8-13)24-20(30)23-9-11-1-2-14-12(7-11)10-26(19(14)29)15-3-4-17(27)25-18(15)28/h1-2,5-8,10,15,29H,3-4,9H2,(H,25,27,28)(H2,22,23,24,30)
InChIKeyQRJCAHGFSVHKBN-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.18
Rot. Bonds4

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea (PubChem CID 91265013) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea
PubChem CID91265013
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4cc(F)ccn4)ccc3c2O)C(=O)N1
InChIInChI=1S/C20H18FN5O4/c21-13-5-6-22-16(8-13)24-20(30)23-9-11-1-2-14-12(7-11)10-26(19(14)29)15-3-4-17(27)25-18(15)28/h1-2,5-8,10,15,29H,3-4,9H2,(H,25,27,28)(H2,22,23,24,30)
InChIKeyQRJCAHGFSVHKBN-UHFFFAOYSA-N
XLogP2.18
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.18
H-Bond Donors ≤ 54
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 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea (CID 91265013) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea is O=C1CCC(n2cc3cc(CNC(=O)Nc4cc(F)ccn4)ccc3c2O)C(=O)N1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea?
The InChIKey is QRJCAHGFSVHKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4/c21-13-5-6-22-16(8-13)24-20(30)23-9-11-1-2-14-12(7-11)10-26(19(14)29)15-3-4-17(27)25-18(15)28/h1-2,5-8,10,15,29H,3-4,9H2,(H,25,27,28)(H2,22,23,24,30).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea has a molecular weight of 411.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(4-fluoro-2-pyridinyl)urea is sourced from PubChem (CID 91265013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).