N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide

C22H18BrFN6O5 — CID 58558400

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H18BrFN6O5/c23-16-11-15(5-6-17(16)24)30-20(28-34-22(30)32)18-19(27-35-26-18)25-21(31)14-3-1-13(2-4-14)12-29-7-9-33-10-8-29/h1-6,11H,7-10,12H2,(H,25,27,31)
InChIKeyKXAOBDYMGBXCFA-UHFFFAOYSA-N
MW545.33 g/mol
LogP2.86
Rot. Bonds6

About N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide

N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 58558400) has the molecular formula C22H18BrFN6O5 and a molecular weight of 545.33 g/mol. Its IUPAC name is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID58558400
Molecular FormulaC22H18BrFN6O5
Molecular Weight545.33 g/mol
Exact Mass544.05
IUPAC NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H18BrFN6O5/c23-16-11-15(5-6-17(16)24)30-20(28-34-22(30)32)18-19(27-35-26-18)25-21(31)14-3-1-13(2-4-14)12-29-7-9-33-10-8-29/h1-6,11H,7-10,12H2,(H,25,27,31)
InChIKeyKXAOBDYMGBXCFA-UHFFFAOYSA-N
XLogP2.86
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide (CID 58558400) is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is KXAOBDYMGBXCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O5/c23-16-11-15(5-6-17(16)24)30-20(28-34-22(30)32)18-19(27-35-26-18)25-21(31)14-3-1-13(2-4-14)12-29-7-9-33-10-8-29/h1-6,11H,7-10,12H2,(H,25,27,31).
What are the key properties of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?
N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 545.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 58558400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).