1,4-diazabicyclo[2.2.2]octan-3-ylmethyl 6-azanyl-7-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxylate

Systemtic Name: 1,4-diazabicyclo[2.2.2]octan-3-ylmethyl 6-azanyl-7-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxylate Openeye Name: 1,4-diazabicyclo[2.2.2]octan-3-ylmethyl 6-amino-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxylate CAS Name: 6-amino-7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-carboxylic acid 1,4-diazabicyclo[2.2.2]octan-3-ylmethyl ester IUPAC Name: 1,4-diazabicyclo[2.2.2]octan-3-ylmethyl 6-amino-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxylate Traditional Name: 6-amino-7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-carboxylic acid 1,4-diazabicyclo[2.2.2]octan-3-ylmethyl ester Formula: C17H22ClN3O4 MolecularWeight: 367.82728

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=C(C=C2C(=O)OCC3CN4CCN3CC4)Cl)N)OC1

Isomeric SMILES

C1COC2=C(C(=C(C=C2C(=O)OCC3CN4CCN3CC4)Cl)N)OC1

InChI

InChI=1S/C17H22ClN3O4/c18-13-8-12(15-16(14(13)19)24-7-1-6-23-15)17(22)25-10-11-9-20-2-4-21(11)5-3-20/h8,11H,1-7,9-10,19H2