(3S,11aS)-3-(2-methylpropyl)-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione

SpectraBase Compound ID	8Wt5qsyhBnU
InChI	InChI=1S/C16H20N2O2/c1-10(2)7-13-16(20)18-9-12-6-4-3-5-11(12)8-14(18)15(19)17-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
InChIKey	RQHJMTGFFJSZHR-KBPBESRZSA-N Google Search
Mol Weight	272.35 g/mol
Molecular Formula	C16H20N2O2
Exact Mass	272.152478 g/mol

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SpectraBase Spectrum ID	F4xovH6QOvN
Name	(3S,11As)-3-(2-methylpropyl)-3,6,11,11A-tetrahydro-2H-pyrazino[1,2-B]isoquinoline-1,4-dione
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	272.152477890 u
Formula	C16H20N2O2
InChI	InChI=1S/C16H20N2O2/c1-10(2)7-13-16(20)18-9-12-6-4-3-5-11(12)8-14(18)15(19)17-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
InChIKey	RQHJMTGFFJSZHR-KBPBESRZSA-N
Molecular Weight	272.348 g/mol
SMILES	C1(N2[C@](C(N[C@]1(CC(C)C)[H])=O)(CC1=C(C2)C=CC=C1)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.804534