8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine

C14H14BrFN2O — CID 70228598

IUPAC8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESCC1(c2ccc(F)cc2)ON=C2C=C(Br)CCCN21
InChIInChI=1S/C14H14BrFN2O/c1-14(10-4-6-12(16)7-5-10)18-8-2-3-11(15)9-13(18)17-19-14/h4-7,9H,2-3,8H2,1H3
InChIKeyGPUDSJMWTQELNL-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.72
Rot. Bonds1

About 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine

8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine (PubChem CID 70228598) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine.

Molecular Properties

Compound Name8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
PubChem CID70228598
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESCC1(c2ccc(F)cc2)ON=C2C=C(Br)CCCN21
InChIInChI=1S/C14H14BrFN2O/c1-14(10-4-6-12(16)7-5-10)18-8-2-3-11(15)9-13(18)17-19-14/h4-7,9H,2-3,8H2,1H3
InChIKeyGPUDSJMWTQELNL-UHFFFAOYSA-N
XLogP3.72
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The IUPAC name of 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine (CID 70228598) is 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine.
What is the SMILES notation for 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The canonical SMILES for 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine is CC1(c2ccc(F)cc2)ON=C2C=C(Br)CCCN21.
What is the InChIKey of 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The InChIKey is GPUDSJMWTQELNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-14(10-4-6-12(16)7-5-10)18-8-2-3-11(15)9-13(18)17-19-14/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine has a molecular weight of 325.18 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine is sourced from PubChem (CID 70228598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).