2,3-dihydro-1,4-benzodioxin-6-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

Systemtic Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Openeye Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone CAS Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Traditional Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Formula: C27H30N5O4+ MolecularWeight: 488.5582

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC5=C(C=C4)OCCO5)C6=NC=CC=N6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC5=C(C=C4)OCCO5)C6=NC=CC=N6

InChI

InChI=1S/C27H29N5O4/c33-26(21-3-5-24-25(17-21)36-15-14-35-24)32-12-13-34-23-4-2-20(16-22(23)19-32)18-30-8-10-31(11-9-30)27-28-6-1-7-29-27/h1-7,16-17H,8-15,18-19H2/p+1