(2S)-2-ethyl-7-methoxy-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-2-ethyl-7-methoxy-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-2-ethyl-7-methoxy-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-2-ethyl-7-methoxy-4-[[4-(2-pyrimidinyloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-2-ethyl-7-methoxy-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-2-ethyl-7-methoxy-4-[4-(2-pyrimidyloxy)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C23H26N3O3+ MolecularWeight: 392.47084

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C[NH+](CC2=C(O1)C=CC(=C2)OC)CC3=CC=C(C=C3)OC4=NC=CC=N4

Isomeric SMILES

CC[C@H]1C[NH+](CC2=C(O1)C=CC(=C2)OC)CC3=CC=C(C=C3)OC4=NC=CC=N4

InChI

InChI=1S/C23H25N3O3/c1-3-19-16-26(15-18-13-21(27-2)9-10-22(18)28-19)14-17-5-7-20(8-6-17)29-23-24-11-4-12-25-23/h4-13,19H,3,14-16H2,1-2H3/p+1/t19-/m0/s1