3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C17H17BrFN3O2 — CID 167998942

IUPAC3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1C(c2nc(-c3ccccc3Br)no2)CNC2CCC(F)CC12
InChIInChI=1S/C17H17BrFN3O2/c18-13-4-2-1-3-10(13)16-21-17(24-22-16)12-8-20-14-6-5-9(19)7-11(14)15(12)23/h1-4,9,11-12,14,20H,5-8H2
InChIKeyNRZJXEQGNZJVBN-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.26
Rot. Bonds2

About 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 167998942) has the molecular formula C17H17BrFN3O2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID167998942
Molecular FormulaC17H17BrFN3O2
Molecular Weight394.24 g/mol
Exact Mass393.05
IUPAC Name3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1C(c2nc(-c3ccccc3Br)no2)CNC2CCC(F)CC12
InChIInChI=1S/C17H17BrFN3O2/c18-13-4-2-1-3-10(13)16-21-17(24-22-16)12-8-20-14-6-5-9(19)7-11(14)15(12)23/h1-4,9,11-12,14,20H,5-8H2
InChIKeyNRZJXEQGNZJVBN-UHFFFAOYSA-N
XLogP3.26
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 167998942) is 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is O=C1C(c2nc(-c3ccccc3Br)no2)CNC2CCC(F)CC12.
What is the InChIKey of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is NRZJXEQGNZJVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O2/c18-13-4-2-1-3-10(13)16-21-17(24-22-16)12-8-20-14-6-5-9(19)7-11(14)15(12)23/h1-4,9,11-12,14,20H,5-8H2.
What are the key properties of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 394.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 167998942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).