1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen

C17H17FN4O3 — CID 143582920

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen
SMILESO=C(Nc1ccc(-n2ccnc2)c(F)c1)Nc1ccc2c(c1)OCO2.[H][H].[H][H]
InChIInChI=1S/C17H13FN4O3.2H2/c18-13-7-11(1-3-14(13)22-6-5-19-9-22)20-17(23)21-12-2-4-15-16(8-12)25-10-24-15;;/h1-9H,10H2,(H2,20,21,23);2*1H
InChIKeyCHEKQLRJBGHPQB-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.88
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen (PubChem CID 143582920) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen
PubChem CID143582920
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen
SMILESO=C(Nc1ccc(-n2ccnc2)c(F)c1)Nc1ccc2c(c1)OCO2.[H][H].[H][H]
InChIInChI=1S/C17H13FN4O3.2H2/c18-13-7-11(1-3-14(13)22-6-5-19-9-22)20-17(23)21-12-2-4-15-16(8-12)25-10-24-15;;/h1-9H,10H2,(H2,20,21,23);2*1H
InChIKeyCHEKQLRJBGHPQB-UHFFFAOYSA-N
XLogP3.88
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen (CID 143582920) is 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen is O=C(Nc1ccc(-n2ccnc2)c(F)c1)Nc1ccc2c(c1)OCO2.[H][H].[H][H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen?
The InChIKey is CHEKQLRJBGHPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3.2H2/c18-13-7-11(1-3-14(13)22-6-5-19-9-22)20-17(23)21-12-2-4-15-16(8-12)25-10-24-15;;/h1-9H,10H2,(H2,20,21,23);2*1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen?
1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen has a molecular weight of 344.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen is sourced from PubChem (CID 143582920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).