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2-[2'-(4"-<Ethoxycarbonyl-acetoxy>phenoxy)pyrimidin-4'-yl)-6,7,8,9-tetrahydro-2H-(1,2,4)-triazolo[4,3-a]azepin-3(5H)-one
SpectraBase Compound ID DlMLxnGwGC9
InChI InChI=1S/C22H23N5O6/c1-2-31-19(28)14-32-20(29)15-7-9-16(10-8-15)33-21-23-12-11-17(24-21)27-22(30)26-13-5-3-4-6-18(26)25-27/h7-12H,2-6,13-14H2,1H3
InChIKey MRAHHEPITWKNIK-UHFFFAOYSA-N
Mol Weight 453.46 g/mol
Molecular Formula C22H23N5O6
Exact Mass 453.164833 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2fJco8v6Gub
Name 2-[2'-(4"-phenoxy)pyrimidin-4'-yl)-6,7,8,9-tetrahydro-2H-(1,2,4)-triazolo[4,3-a]azepin-3(5H)-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H23N5O6
InChI InChI=1S/C22H23N5O6/c1-2-31-19(28)14-32-20(29)15-7-9-16(10-8-15)33-21-23-12-11-17(24-21)27-22(30)26-13-5-3-4-6-18(26)25-27/h7-12H,2-6,13-14H2,1H3
InChIKey MRAHHEPITWKNIK-UHFFFAOYSA-N
Molecular Weight 453.455 g/mol
SMILES C1(N(N=C2CCCCCN12)c1nc(Oc2ccc(C(OCC(=O)OCC)=O)cc2)ncc1)=O
SPLASH splash10-0ue9-0009000000-6fb8b92a0a79f1e5f62d
Source of Spectrum AJ-43-1276-5
Synonyms 4-[[4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-2-pyrimidinyl]oxy]benzoic acid (2-ethoxy-2-oxoethyl) ester (2-ethoxy-2-oxoethyl) 4-[4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)pyrimidin-2-yl]oxybenzoate (2-ethoxy-2-oxo-ethyl) 4-[4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)pyrimidin-2-yl]oxybenzoate (2-ethoxy-2-oxidanylidene-ethyl) 4-[4-(3-oxidanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)pyrimidin-2-yl]oxybenzoate
Wiley ID 1594306