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

C21H19FN4O4 — CID 44538622

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19FN4O4/c22-14-2-4-15(5-3-14)24-21(30)23-10-12-1-6-16-13(9-12)11-26(20(16)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28)
InChIKeyUOIFABFUVWVKFZ-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.91
Rot. Bonds4

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 44538622) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea
PubChem CID44538622
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19FN4O4/c22-14-2-4-15(5-3-14)24-21(30)23-10-12-1-6-16-13(9-12)11-26(20(16)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28)
InChIKeyUOIFABFUVWVKFZ-UHFFFAOYSA-N
XLogP1.91
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Benperidol
CID 16363
Fedovapagon
CID 10298385
VU0364739
CID 46937439
CC-885
CID 24788636
CID 53481919
CID 53481919
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
3-[3-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329899
3-[2-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329900
(2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 11200735
3,4-Difluoro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 25105698

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea (CID 44538622) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea is O=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(F)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is UOIFABFUVWVKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c22-14-2-4-15(5-3-14)24-21(30)23-10-12-1-6-16-13(9-12)11-26(20(16)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 410.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 44538622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).