
 MLS000520139

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M  END

>  <Chemical Name>
MLS000520139

>  <PubChem CID>
9550901

>  <Formula>
C22H26BrNO5

>  <Molecular Weight>
464.356000

>  <IUPAC Name>
cyclooctyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(CC(=O)N1)C2=CC3=C(C=C2Br)OCO3)C(=O)OC4CCCCCCC4

>  <Isomeric SMILES>
CC1=C(C(CC(=O)N1)C2=CC3=C(C=C2Br)OCO3)C(=O)OC4CCCCCCC4

>  <InChI Std. ID>
InChI=1S/C22H26BrNO5/c1-13-21(22(26)29-14-7-5-3-2-4-6-8-14)16(10-20(25)24-13)15-9-18-19(11-17(15)23)28-12-27-18/h9,11,14,16H,2-8,10,12H2,1H3,(H,24,25)

>  <InChI Key>
CZVHUYZQVDZEOU-UHFFFAOYSA-N

