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

C15H13BrFN3O3 — CID 126779304

IUPAC3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)ccc1F)N1CCOCC1c1ncon1
InChIInChI=1S/C15H13BrFN3O3/c16-11-2-3-12(17)10(7-11)1-4-14(21)20-5-6-22-8-13(20)15-18-9-23-19-15/h1-4,7,9,13H,5-6,8H2
InChIKeyRUBQLWGCBKYANB-UHFFFAOYSA-N
MW382.19 g/mol
LogP2.58
Rot. Bonds3

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

3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 126779304) has the molecular formula C15H13BrFN3O3 and a molecular weight of 382.19 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one
PubChem CID126779304
Molecular FormulaC15H13BrFN3O3
Molecular Weight382.19 g/mol
Exact Mass381.01
IUPAC Name3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)ccc1F)N1CCOCC1c1ncon1
InChIInChI=1S/C15H13BrFN3O3/c16-11-2-3-12(17)10(7-11)1-4-14(21)20-5-6-22-8-13(20)15-18-9-23-19-15/h1-4,7,9,13H,5-6,8H2
InChIKeyRUBQLWGCBKYANB-UHFFFAOYSA-N
XLogP2.58
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one (CID 126779304) is 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one is O=C(C=Cc1cc(Br)ccc1F)N1CCOCC1c1ncon1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is RUBQLWGCBKYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O3/c16-11-2-3-12(17)10(7-11)1-4-14(21)20-5-6-22-8-13(20)15-18-9-23-19-15/h1-4,7,9,13H,5-6,8H2.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one?
3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 382.19 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 126779304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).