(4aS,9aR)-7-(1,3-Benzodioxol-5-ylmethyl)-2-(cyclopropylcarbonyl)decahydro-6H-pyrido[3,4-d]azepin-6-one

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Systematic / IUPAC Name: (4aS,9aR)-7-(1,3-Benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

ID: Reference9224

Other Names: 6H-Pyrido[3,4-d]azepin-6-one, 7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylcarbonyl)decahydro-, (4aS,9aR)-;
NAT14-345827

Formula: C21H26N2O4

Spectral Data

(4aS,9aR)-7-(1,3-Benzodioxol-5-ylmethyl)-2-(cyclopropylcarbonyl)decahydro-6H-pyrido[3,4-d]azepin-6-one mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 454
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 12/16/2019 9:18:16 AM
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Identificators

InChI InChI=1S/C21H26N2O4/c24-20-10-16-5-8-23(21(25)15-2-3-15)12-17(16)6-7-22(20)11-14-1-4-18-19(9-14)27-13-26-18/h1,4,9,15-17H,2-3,5-8,10-13H2/t16-,17-/m0/s1
InChI Key KTBMZLPAVHNGPL-IRXDYDNUSA-N
Canonical SMILES C1CC1C(=O)N2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5
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Other Names 6H-Pyrido[3,4-d]azepin-6-one, 7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylcarbonyl)decahydro-, (4aS,9aR)-;
NAT14-345827

In Other Databases

PubChem 26742833
ChemSpider 21384681