(1S,2S,4R,5S,6S)-4-azanyl-2-fluoranyl-bicyclo[3.1.0]hexane-4,6-dicarboxylic acid; 3-chloranyl-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine

Systemtic Name: (1S,2S,4R,5S,6S)-4-azanyl-2-fluoranyl-bicyclo[3.1.0]hexane-4,6-dicarboxylic acid; 3-chloranyl-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine Openeye Name: (1S,2S,4R,5S,6S)-4-amino-2-fluoro-bicyclo[3.1.0]hexane-4,6-dicarboxylic acid; 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine CAS Name: (1S,2S,4R,5S,6S)-4-amino-2-fluorobicyclo[3.1.0]hexane-4,6-dicarboxylic acid; 3-chloro-6-(4-methyl-1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine IUPAC Name: (1S,2S,4R,5S,6S)-4-amino-2-fluorobicyclo[3.1.0]hexane-4,6-dicarboxylic acid; 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine Traditional Name: (1S,2S,4R,5S,6S)-4-amino-2-fluoro-bicyclo[3.1.0]hexane-4,6-dicarboxylic acid; 3-chloro-6-(4-methylpiperazino)-5H-benzo[b][1,4]benzodiazepine Formula: C26H29ClFN5O4 MolecularWeight: 529.990963

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl.C1C(C2C(C2C1(C(=O)O)N)C(=O)O)F

Isomeric SMILES

CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl.C1[C@@H]([C@@H]2[C@H]([C@@H]2[C@]1(C(=O)O)N)C(=O)O)F

InChI

InChI=1S/C18H19ClN4.C8H10FNO4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18;9-2-1-8(10,7(13)14)5-3(2)4(5)6(11)12/h2-7,12,21H,8-11H2,1H3;2-5H,1,10H2,(H,11,12)(H,13,14)/t;2-,3+,4+,5+,8+/m.0/s1