N-[(8as,9R,10S,12Ar)-9-benzyl-5-oxodecahydro-1H,5H-benzo[B]pyrrolo[1,2-A]azepin-10-yl]pent-4-enamide

SpectraBase Compound ID	5U5Vmd0RxBC
InChI	InChI=1S/C25H34N2O2/c1-2-3-12-23(28)26-22-14-16-25-15-8-17-27(25)24(29)13-7-11-21(25)20(22)18-19-9-5-4-6-10-19/h2,4-6,9-10,20-22H,1,3,7-8,11-18H2,(H,26,28)/t20-,21+,22+,25-/m1/s1
InChIKey	PSTDGDHFNPWLMP-HXKBJWFLSA-N Google Search
Mol Weight	394.6 g/mol
Molecular Formula	C25H34N2O2
Exact Mass	394.262028 g/mol

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SpectraBase Spectrum ID	DfGyDgQQGsG
Name	N-[(8as,9R,10S,12Ar)-9-benzyl-5-oxodecahydro-1H,5H-benzo[B]pyrrolo[1,2-A]azepin-10-yl]pent-4-enamide
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	394.262028341 u
Formula	C25H34N2O2
InChI	InChI=1S/C25H34N2O2/c1-2-3-12-23(28)26-22-14-16-25-15-8-17-27(25)24(29)13-7-11-21(25)20(22)18-19-9-5-4-6-10-19/h2,4-6,9-10,20-22H,1,3,7-8,11-18H2,(H,26,28)/t20-,21+,22+,25-/m1/s1
InChIKey	PSTDGDHFNPWLMP-HXKBJWFLSA-N
Molecular Weight	394.559 g/mol
SMILES	C(CCC=C)(=O)N[C@]1(CC[C@]23N(C(=O)CCC[C@]3([C@]1(CC1=CC=CC=C1)[H])[H])CCC2)[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.880117