3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C13H11BrFN5O3 — CID 59148366

IUPAC3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3/c14-8-6-7(3-4-9(8)15)20-12(19-22-13(20)21)11-10(2-1-5-16)17-23-18-11/h3-4,6H,1-2,5,16H2
InChIKeyPEQITGXUDIHFND-UHFFFAOYSA-N
MW384.17 g/mol
LogP1.67
Rot. Bonds5

About 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 59148366) has the molecular formula C13H11BrFN5O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID59148366
Molecular FormulaC13H11BrFN5O3
Molecular Weight384.17 g/mol
Exact Mass383.00
IUPAC Name3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3/c14-8-6-7(3-4-9(8)15)20-12(19-22-13(20)21)11-10(2-1-5-16)17-23-18-11/h3-4,6H,1-2,5,16H2
InChIKeyPEQITGXUDIHFND-UHFFFAOYSA-N
XLogP1.67
TPSA112.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 59148366) is 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is PEQITGXUDIHFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5O3/c14-8-6-7(3-4-9(8)15)20-12(19-22-13(20)21)11-10(2-1-5-16)17-23-18-11/h3-4,6H,1-2,5,16H2.
What are the key properties of 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 384.17 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).