3-Ethyl 5-methyl 2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-6-methylpyridine-3,5-dicarboxylate
5007
Reference
3-Ethyl 5-methyl 2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-6-methylpyridine-3,5-dicarboxylate Structure
Systematic / IUPAC Name: 3-Ethyl 5-methyl 2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-6-methyl-3,5-pyridinedicarboxylate
ID: Reference5007
Other Names:
3,5-Pyridinedicarboxylic acid, 2-{4-[(4-fluorophenyl)methyl]hexahydro-1H-1,4-diazepin-1-yl}-6-methyl-, 3-ethyl 5-methyl ester ;
3-Ethyl 5-methyl 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3,5-dicarboxylate
Formula: C23H28FN3O4
Spectral Data
3-Ethyl 5-methyl 2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-6-methylpyridine-3,5-dicarboxylate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap |
| No. of Spectral Trees | 1 |
| No. of Spectra | 119 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 6/20/2016 8:31:00 AM |
Identificators
| InChI | InChI=1S/C23H28FN3O4/c1-4-31-23(29)20-14-19(22(28)30-3)16(2)25-21(20)27-11-5-10-26(12-13-27)15-17-6-8-18(24)9-7-17/h6-9,14H,4-5,10-13,15H2,1-3H3 |
| InChI Key | LQPGEKZJZMPNNZ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1=C(N=C(C(=C1)C(=O)OC)C)N2CCCN(CC2)CC3=CC=C(C=C3)F |
| CAS | |
| Splash | |
| Other Names |
3,5-Pyridinedicarboxylic acid, 2-{4-[(4-fluorophenyl)methyl]hexahydro-1H-1,4-diazepin-1-yl}-6-methyl-, 3-ethyl 5-methyl ester ; 3-Ethyl 5-methyl 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3,5-dicarboxylate |