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

Systemtic Name: (3-prop-2-enoxyphenyl)-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Openeye Name: (3-allyloxyphenyl)-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone CAS Name: (3-prop-2-enoxyphenyl)-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone IUPAC Name: (3-prop-2-enoxyphenyl)-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Traditional Name: (3-allyloxyphenyl)-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Formula: C28H32N5O3+ MolecularWeight: 486.58538

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC1=CC=CC(=C1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C=CCOC1=CC=CC(=C1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C28H31N5O3/c1-2-16-35-25-6-3-5-23(19-25)27(34)33-15-17-36-26-8-7-22(18-24(26)21-33)20-31-11-13-32(14-12-31)28-29-9-4-10-30-28/h2-10,18-19H,1,11-17,20-21H2/p+1