N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide

C21H15BBrFN6O6 — CID 140927608

About N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide

N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide (PubChem CID 140927608) has the molecular formula C21H15BBrFN6O6 and a molecular weight of 557.10 g/mol. Its IUPAC name is N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide
• PubChem CID: 140927608
• Molecular Formula: C21H15BBrFN6O6
• Molecular Weight: 557.10 g/mol
• Exact Mass: 556.03
• IUPAC Name: N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide
• SMILES: O=C(NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1cccc2c1B(O)OC=C2
• InChI: InChI=1S/C21H15BBrFN6O6/c23-14-10-12(4-5-15(14)24)30-19(29-35-21(30)32)17-18(28-36-27-17)25-7-8-26-20(31)13-3-1-2-11-6-9-34-22(33)16(11)13/h1-6,9-10,33H,7-8H2,(H,25,28)(H,26,31)
• InChIKey: HNVHACOXOQLJBL-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 157.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.10
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide?

The IUPAC name of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide (CID 140927608) is N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide.

What is the SMILES notation for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide?

The canonical SMILES for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide is O=C(NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1cccc2c1B(O)OC=C2.

What is the InChIKey of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide?

The InChIKey is HNVHACOXOQLJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BBrFN6O6/c23-14-10-12(4-5-15(14)24)30-19(29-35-21(30)32)17-18(28-36-27-17)25-7-8-26-20(31)13-3-1-2-11-6-9-34-22(33)16(11)13/h1-6,9-10,33H,7-8H2,(H,25,28)(H,26,31).

What are the key properties of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide?

N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide has a molecular weight of 557.10 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide is sourced from PubChem (CID 140927608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).