3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl]azanium

Systemtic Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl]azanium Openeye Name: [(1S)-2-(4-benzylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ammonium CAS Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazinyl]propan-2-yl]ammonium IUPAC Name: [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azanium Traditional Name: [(1S)-2-(4-benzylpiperazino)-2-keto-1-methyl-ethyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ammonium Formula: C23H30N3O3+ MolecularWeight: 396.5026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCN(CC1)CC2=CC=CC=C2)[NH2+]C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C[C@@H](C(=O)N1CCN(CC1)CC2=CC=CC=C2)[NH2+]C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C23H29N3O3/c1-18(24-20-8-9-21-22(16-20)29-15-5-14-28-21)23(27)26-12-10-25(11-13-26)17-19-6-3-2-4-7-19/h2-4,6-9,16,18,24H,5,10-15,17H2,1H3/p+1/t18-/m0/s1