2-Chloroethyl 3,4-diphenyl-3H-benzo[d]azepine-1-carboxylate

SpectraBase Compound ID	3CzKHAetDPX
InChI	InChI=1S/C25H20ClNO2/c26-15-16-29-25(28)23-18-27(21-12-5-2-6-13-21)24(19-9-3-1-4-10-19)17-20-11-7-8-14-22(20)23/h1-14,17-18H,15-16H2
InChIKey	GAQLWHFVCCBPAK-UHFFFAOYSA-N Google Search
Mol Weight	401.89 g/mol
Molecular Formula	C25H20ClNO2
Exact Mass	401.118257 g/mol

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SpectraBase Spectrum ID	DEZochDbKAm
Name	2-Chloroethyl 3,4-diphenyl-3H-benzo[D]azepine-1-carboxylate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	401.118256586 u
Formula	C25H20ClNO2
InChI	InChI=1S/C25H20ClNO2/c26-15-16-29-25(28)23-18-27(21-12-5-2-6-13-21)24(19-9-3-1-4-10-19)17-20-11-7-8-14-22(20)23/h1-14,17-18H,15-16H2
InChIKey	GAQLWHFVCCBPAK-UHFFFAOYSA-N
Molecular Weight	401.893 g/mol
SMILES	C=1N(C(=CC=2C(C1C(=O)OCCCl)=CC=CC2)C=1C=CC=CC1)C=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.946738