2-acetamido-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-sulfanyl-propanamide hydrate

Systemtic Name: 2-acetamido-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-sulfanyl-propanamide hydrate Openeye Name: 2-acetamido-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-sulfanyl-propanamide hydrate CAS Name: 2-acetamido-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-mercaptopropanamide hydrate IUPAC Name: 2-acetamido-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-sulfanylpropanamide hydrate Traditional Name: 2-acetamido-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-mercapto-propionamide hydrate Formula: C22H27FN4O3S MolecularWeight: 446.538183

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C)(C(=O)NCC1CN=C(C2=CC=CC=C2N1C)C3=CC=CC=C3F)S.O

Isomeric SMILES

CC(=O)NC(C)(C(=O)NCC1CN=C(C2=CC=CC=C2N1C)C3=CC=CC=C3F)S.O

InChI

InChI=1S/C22H25FN4O2S.H2O/c1-14(28)26-22(2,30)21(29)25-13-15-12-24-20(16-8-4-6-10-18(16)23)17-9-5-7-11-19(17)27(15)3;/h4-11,15,30H,12-13H2,1-3H3,(H,25,29)(H,26,28);1H2