2-diethylaminoethyl 5-oxidanylidene-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylate hydrate

Systemtic Name: 2-diethylaminoethyl 5-oxidanylidene-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylate hydrate Openeye Name: 2-diethylaminoethyl 5-oxo-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylate hydrate CAS Name: 5-oxo-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylic acid 2-diethylaminoethyl ester hydrate IUPAC Name: 2-diethylaminoethyl 5-oxo-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylate hydrate Traditional Name: 5-keto-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxylic acid 2-diethylaminoethyl ester hydrate Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1=NNC2=CC=CC=C2C(=O)N1C3=CC=CC=C3.O

Isomeric SMILES

CCN(CC)CCOC(=O)C1=NNC2=CC=CC=C2C(=O)N1C3=CC=CC=C3.O

InChI

InChI=1S/C21H24N4O3.H2O/c1-3-24(4-2)14-15-28-21(27)19-23-22-18-13-9-8-12-17(18)20(26)25(19)16-10-6-5-7-11-16;/h5-13,22H,3-4,14-15H2,1-2H3;1H2