1-Allyl-3-[(6aS,8S)-6,12-dioxo-2-(3-thienyl)-5,6,6a,7,8,9,10,12-octahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]urea

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Systematic / IUPAC Name: 1-[(6aS,8S)-6,12-Dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea

ID: Reference9044

Other Names: Urea, N-[(6aS,8S)-5,6,6a,7,8,9,10,12-octahydro-6,12-dioxo-2-(3-thienyl)pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N'-2-propen-1-yl-;
NAT7-330174

Formula: C21H22N4O3S

Spectral Data

1-Allyl-3-[(6aS,8S)-6,12-dioxo-2-(3-thienyl)-5,6,6a,7,8,9,10,12-octahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]urea 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 2764
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7
Ionization Methods NSI
Analyzers FT
Last Modification 10/25/2019 7:20:08 AM
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Identificators

InChI InChI=1S/C21H22N4O3S/c1-2-7-22-21(28)23-15-5-8-25-18(11-15)19(26)24-17-4-3-13(10-16(17)20(25)27)14-6-9-29-12-14/h2-4,6,9-10,12,15,18H,1,5,7-8,11H2,(H,24,26)(H2,22,23,28)/t15-,18-/m0/s1
InChI Key PBYYXTMFXPKDAV-YJBOKZPZSA-N
Canonical SMILES C=CCNC(=O)NC1CCN2C(C1)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CSC=C4
CAS
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Other Names Urea, N-[(6aS,8S)-5,6,6a,7,8,9,10,12-octahydro-6,12-dioxo-2-(3-thienyl)pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N'-2-propen-1-yl-;
NAT7-330174

In Other Databases

PubChem 9424320
ChemSpider 7707728