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

C13H11BrFN5O4 — CID 138737763

IUPAC3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O4/c14-8-6-7(2-3-9(8)15)20-11(18-23-13(20)21)10-12(19-24-17-10)22-5-1-4-16/h2-3,6H,1,4-5,16H2
InChIKeyVWQJPQRRKDYTEL-UHFFFAOYSA-N
MW400.16 g/mol
LogP1.50
Rot. Bonds6

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

3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 138737763) has the molecular formula C13H11BrFN5O4 and a molecular weight of 400.16 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID138737763
Molecular FormulaC13H11BrFN5O4
Molecular Weight400.16 g/mol
Exact Mass399.00
IUPAC Name3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O4/c14-8-6-7(2-3-9(8)15)20-11(18-23-13(20)21)10-12(19-24-17-10)22-5-1-4-16/h2-3,6H,1,4-5,16H2
InChIKeyVWQJPQRRKDYTEL-UHFFFAOYSA-N
XLogP1.50
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 138737763) is 3-[4-(3-aminopropoxy)-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-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is NCCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is VWQJPQRRKDYTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5O4/c14-8-6-7(2-3-9(8)15)20-11(18-23-13(20)21)10-12(19-24-17-10)22-5-1-4-16/h2-3,6H,1,4-5,16H2.
What are the key properties of 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 400.16 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 138737763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).