2-(4-fluorophenyl)-6-[4-(phenylmethyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one

Systemtic Name: 2-(4-fluorophenyl)-6-[4-(phenylmethyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one Openeye Name: 6-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(4-fluorophenyl)pyridazin-3-one CAS Name: 2-(4-fluorophenyl)-6-[4-(phenylmethyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridazinone IUPAC Name: 6-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(4-fluorophenyl)pyridazin-3-one Traditional Name: 6-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(4-fluorophenyl)pyridazin-3-one Formula: C22H23FN4O3S MolecularWeight: 442.506423

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)S(=O)(=O)CC2=CC=CC=C2)C3=NN(C(=O)C=C3)C4=CC=C(C=C4)F

Isomeric SMILES

C1CN(CCN(C1)S(=O)(=O)CC2=CC=CC=C2)C3=NN(C(=O)C=C3)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H23FN4O3S/c23-19-7-9-20(10-8-19)27-22(28)12-11-21(24-27)25-13-4-14-26(16-15-25)31(29,30)17-18-5-2-1-3-6-18/h1-3,5-12H,4,13-17H2