4-[(2-fluoranyl-4-methoxy-phenyl)methyl]-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-[(2-fluoranyl-4-methoxy-phenyl)methyl]-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-[(2-fluoro-4-methoxy-phenyl)methyl]-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(2-fluoro-4-methoxy-benzyl)-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C22H23FNO3S+ MolecularWeight: 400.486323

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=CS4)F

Isomeric SMILES

COC1=CC(=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=CS4)F

InChI

InChI=1S/C22H22FNO3S/c1-25-18-6-5-15(19(23)12-18)13-24-7-8-27-22-17(14-24)10-16(11-20(22)26-2)21-4-3-9-28-21/h3-6,9-12H,7-8,13-14H2,1-2H3/p+1