4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C22H20BrFN6O4 — CID 67435397

About 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 67435397) has the molecular formula C22H20BrFN6O4 and a molecular weight of 531.34 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• PubChem CID: 67435397
• Molecular Formula: C22H20BrFN6O4
• Molecular Weight: 531.34 g/mol
• Exact Mass: 530.07
• IUPAC Name: 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• SMILES: O=c1onc(-c2nonc2NCc2ccc(CN3CCOCC3)cc2)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C22H20BrFN6O4/c23-17-11-16(5-6-18(17)24)30-21(28-33-22(30)31)19-20(27-34-26-19)25-12-14-1-3-15(4-2-14)13-29-7-9-32-10-8-29/h1-6,11H,7-10,12-13H2,(H,25,27)
• InChIKey: LGIKPFOELBOMHS-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.34
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 67435397) is 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-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-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2NCc2ccc(CN3CCOCC3)cc2)n1-c1ccc(F)c(Br)c1.

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

The InChIKey is LGIKPFOELBOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN6O4/c23-17-11-16(5-6-18(17)24)30-21(28-33-22(30)31)19-20(27-34-26-19)25-12-14-1-3-15(4-2-14)13-29-7-9-32-10-8-29/h1-6,11H,7-10,12-13H2,(H,25,27).

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

4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 531.34 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-fluorophenyl)-3-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 67435397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).