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

C13H11BrFN5O4 — CID 138737915

IUPAC3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESCC(CN)Oc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O4/c1-6(5-16)22-12-10(17-24-19-12)11-18-23-13(21)20(11)7-2-3-9(15)8(14)4-7/h2-4,6H,5,16H2,1H3
InChIKeyMKGKAEJOLGHYEN-UHFFFAOYSA-N
MW400.16 g/mol
LogP1.50
Rot. Bonds5

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

3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 138737915) has the molecular formula C13H11BrFN5O4 and a molecular weight of 400.16 g/mol. Its IUPAC name is 3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID138737915
Molecular FormulaC13H11BrFN5O4
Molecular Weight400.16 g/mol
Exact Mass399.00
IUPAC Name3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESCC(CN)Oc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O4/c1-6(5-16)22-12-10(17-24-19-12)11-18-23-13(21)20(11)7-2-3-9(15)8(14)4-7/h2-4,6H,5,16H2,1H3
InChIKeyMKGKAEJOLGHYEN-UHFFFAOYSA-N
XLogP1.50
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 138737915) is 3-[4-(1-aminopropan-2-yloxy)-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-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is CC(CN)Oc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is MKGKAEJOLGHYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5O4/c1-6(5-16)22-12-10(17-24-19-12)11-18-23-13(21)20(11)7-2-3-9(15)8(14)4-7/h2-4,6H,5,16H2,1H3.
What are the key properties of 3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(1-aminopropan-2-yloxy)-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, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 138737915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).