13-(.alpha.-Hydroxybenzyl)-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecan-9,14-dione

SpectraBase Compound ID	KHVYFnYCHQS
InChI	InChI=1S/C25H31N3O3/c29-22-16-21(18-8-3-1-4-9-18)26-13-7-15-28-17-20(12-14-27-22)23(25(28)31)24(30)19-10-5-2-6-11-19/h1-6,8-11,20-21,23-24,26,30H,7,12-17H2,(H,27,29)
InChIKey	JLFBNRYFJUBLPD-UHFFFAOYSA-N Google Search
Mol Weight	421.54 g/mol
Molecular Formula	C25H31N3O3
Exact Mass	421.236542 g/mol

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SpectraBase Spectrum ID	6iKwmjL85JH
Name	13-(.alpha.-Hydroxybenzyl)-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecan-9,14-dione
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	421.236541867 u
Formula	C25H31N3O3
InChI	InChI=1S/C25H31N3O3/c29-22-16-21(18-8-3-1-4-9-18)26-13-7-15-28-17-20(12-14-27-22)23(25(28)31)24(30)19-10-5-2-6-11-19/h1-6,8-11,20-21,23-24,26,30H,7,12-17H2,(H,27,29)
InChIKey	JLFBNRYFJUBLPD-UHFFFAOYSA-N
Molecular Weight	421.541 g/mol
SMILES	C1C(NCCCN2CC(CCNC1=O)C(C2=O)C(O)C1=CC=CC=C1)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.894816