2-(2'-Dimethylaminophenyl)-4-(2'-methoxyphenyl)-7-phenyl-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane isomer

SpectraBase Compound ID	3Zoad3jDkhF
InChI	InChI=1S/C27H27N3O3/c1-29(2)20-15-9-7-13-18(20)24-22-23(25(28-24)19-14-8-10-16-21(19)33-3)27(32)30(26(22)31)17-11-5-4-6-12-17/h4-16,22-25,28H,1-3H3/t22-,23+,24-,25+/m0/s1
InChIKey	DPLVVMPKFDBXKP-FQUZAXHOSA-N Google Search
Mol Weight	441.53 g/mol
Molecular Formula	C27H27N3O3
Exact Mass	441.205242 g/mol

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SpectraBase Spectrum ID	KTI4Agr7tal
Name	2-(2'-Dimethylaminophenyl)-4-(2'-methoxyphenyl)-7-phenyl-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane isomer
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	441.205241738 u
Formula	C27H27N3O3
InChI	InChI=1S/C27H27N3O3/c1-29(2)20-15-9-7-13-18(20)24-22-23(25(28-24)19-14-8-10-16-21(19)33-3)27(32)30(26(22)31)17-11-5-4-6-12-17/h4-16,22-25,28H,1-3H3/t22-,23+,24-,25+/m0/s1
InChIKey	DPLVVMPKFDBXKP-FQUZAXHOSA-N
Molecular Weight	441.531 g/mol
SMILES	[C@@]12([C@@](C(=O)N(C2=O)C2=CC=CC=C2)([C@](C=2C(OC)=CC=CC2)([H])N[C@]1(C=1C(N(C)C)=CC=CC1)[H])[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.90801