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

C14H13BrFN5O4 — CID 66605393

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

4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 66605393) has the molecular formula C14H13BrFN5O4 and a molecular weight of 414.19 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• PubChem CID: 66605393
• Molecular Formula: C14H13BrFN5O4
• Molecular Weight: 414.19 g/mol
• Exact Mass: 413.01
• IUPAC Name: 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• SMILES: COCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C14H13BrFN5O4/c1-23-6-2-5-17-12-11(18-25-19-12)13-20-24-14(22)21(13)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3,(H,17,19)
• InChIKey: UZEYUCZZBKZNHW-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.19
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 66605393) is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is COCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The InChIKey is UZEYUCZZBKZNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN5O4/c1-23-6-2-5-17-12-11(18-25-19-12)13-20-24-14(22)21(13)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3,(H,17,19).

What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 414.19 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 66605393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).