1-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyridin-3-yl-propan-1-one

Systemtic Name: 1-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyridin-3-yl-propan-1-one Openeye Name: 1-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-pyridyl)propan-1-one CAS Name: 1-[7-[(4-phenyl-1-piperazin-1-iumyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-pyridinyl)-1-propanone IUPAC Name: 1-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyridin-3-ylpropan-1-one Traditional Name: 1-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-pyridyl)propan-1-one Formula: C28H33N4O2+ MolecularWeight: 457.58722

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCC4=CN=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCC4=CN=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H32N4O2/c33-28(11-9-23-5-4-12-29-20-23)32-17-18-34-27-10-8-24(19-25(27)22-32)21-30-13-15-31(16-14-30)26-6-2-1-3-7-26/h1-8,10,12,19-20H,9,11,13-18,21-22H2/p+1