2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine

Systemtic Name: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine Openeye Name: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine CAS Name: 2-(3-fluorophenyl)-8-methoxy-5-(6-quinoxalinylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine IUPAC Name: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine Traditional Name: 2-(3-fluorophenyl)-8-methoxy-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine Formula: C25H22FN3OS MolecularWeight: 431.525083

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)N(CCC(S2)C3=CC(=CC=C3)F)CC4=CC5=NC=CN=C5C=C4

Isomeric SMILES

COC1=CC2=C(C=C1)N(CCC(S2)C3=CC(=CC=C3)F)CC4=CC5=NC=CN=C5C=C4

InChI

InChI=1S/C25H22FN3OS/c1-30-20-6-8-23-25(15-20)31-24(18-3-2-4-19(26)14-18)9-12-29(23)16-17-5-7-21-22(13-17)28-11-10-27-21/h2-8,10-11,13-15,24H,9,12,16H2,1H3