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(3aR,5S,8aR,9aR)-3-[[4-(2-fluorophenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(3aR,5S,8aR,9aR)-3-[[4-(2-fluorophenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID KJC0A3rt7fM
InChI InChI=1S/C25H33FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,7-8,14,17-19,23H,5-6,9-13,15-16H2,1-2H3/t17-,18+,19?,23+,25+/m0/s1
InChIKey VNTROCQKDUQNCB-IUMGPSSASA-N
Mol Weight 412.5 g/mol
Molecular Formula C25H33FN2O2
Exact Mass 412.252606 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1bYPhf9BfBt
Name (3ar,5S,8ar,9ar)-3-[[4-(2-Fluorophenyl)-1-piperazinyl]methyl]-5,8A-dimethyl-3,3A,5,6,7,8,9,9A-octahydrobenzo[F]benzofuran-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 412.252606472 u
Formula C25H33FN2O2
InChI InChI=1S/C25H33FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,7-8,14,17-19,23H,5-6,9-13,15-16H2,1-2H3/t17-,18+,19?,23+,25+/m0/s1
InChIKey VNTROCQKDUQNCB-IUMGPSSASA-N
Molecular Weight 412.549 g/mol
SMILES C1(C(O[C@]2([C@@]1(C=C1[C@](CCC[C@@]1(C2)C)(C)[H])[H])[H])=O)CN1CCN(CC1)C1=C(F)C=CC=C1