1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea

C21H15FN4O4 — CID 48814202

IUPAC1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea
SMILESO=C(NCc1ccc(Oc2cccnc2)c(F)c1)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H15FN4O4/c22-17-8-12(3-6-18(17)30-14-2-1-7-23-11-14)10-24-21(29)25-13-4-5-15-16(9-13)20(28)26-19(15)27/h1-9,11H,10H2,(H2,24,25,29)(H,26,27,28)
InChIKeyRJZCWDRDVNAQDE-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.22
Rot. Bonds5

About 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea

1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea (PubChem CID 48814202) has the molecular formula C21H15FN4O4 and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea
PubChem CID48814202
Molecular FormulaC21H15FN4O4
Molecular Weight406.37 g/mol
Exact Mass406.11
IUPAC Name1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea
SMILESO=C(NCc1ccc(Oc2cccnc2)c(F)c1)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H15FN4O4/c22-17-8-12(3-6-18(17)30-14-2-1-7-23-11-14)10-24-21(29)25-13-4-5-15-16(9-13)20(28)26-19(15)27/h1-9,11H,10H2,(H2,24,25,29)(H,26,27,28)
InChIKeyRJZCWDRDVNAQDE-UHFFFAOYSA-N
XLogP3.22
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 166189097
(E)-3-(4-acetamidophenyl)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]prop-2-enamide
CID 47740224
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 47739998
N-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylcarbamoylamino]-N-methylpropanamide
CID 86880926
3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide
CID 155962923
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119864556
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide
CID 60586646
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]cyclopropanamine
CID 43283717

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea?
The IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea (CID 48814202) is 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea?
The canonical SMILES for 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea is O=C(NCc1ccc(Oc2cccnc2)c(F)c1)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea?
The InChIKey is RJZCWDRDVNAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4/c22-17-8-12(3-6-18(17)30-14-2-1-7-23-11-14)10-24-21(29)25-13-4-5-15-16(9-13)20(28)26-19(15)27/h1-9,11H,10H2,(H2,24,25,29)(H,26,27,28).
What are the key properties of 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea?
1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea has a molecular weight of 406.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea is sourced from PubChem (CID 48814202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).