[4-(azepan-1-yl)-3-nitro-phenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

Systemtic Name: [4-(azepan-1-yl)-3-nitro-phenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone Openeye Name: [4-(azepan-1-yl)-3-nitro-phenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone CAS Name: [4-(1-azepanyl)-3-nitrophenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone IUPAC Name: [4-(azepan-1-yl)-3-nitrophenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone Traditional Name: [4-(azepan-1-yl)-3-nitro-phenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCCSC4=CC=CC=C43)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCCSC4=CC=CC=C43)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O3S/c26-22(24-14-7-15-29-21-9-4-3-8-19(21)24)17-10-11-18(20(16-17)25(27)28)23-12-5-1-2-6-13-23/h3-4,8-11,16H,1-2,5-7,12-15H2