methyl 1-[2-fluoranyl-6-(trifluoromethyl)phenyl]carbonyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

Systemtic Name: methyl 1-[2-fluoranyl-6-(trifluoromethyl)phenyl]carbonyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Openeye Name: methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate CAS Name: 1-[[2-fluoro-6-(trifluoromethyl)phenyl]-oxomethyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester IUPAC Name: methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Traditional Name: 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester Formula: C30H26F4N2O6S MolecularWeight: 618.595853

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)OC)C(=O)C4=C(C=CC=C4F)C(F)(F)F

Isomeric SMILES

CCC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)OC)C(=O)C4=C(C=CC=C4F)C(F)(F)F

InChI

InChI=1S/C30H26F4N2O6S/c1-3-4-7-17-42-21-13-15-22(16-14-21)43(39,40)36-18-20-9-5-6-12-25(20)35(19-26(36)29(38)41-2)28(37)27-23(30(32,33)34)10-8-11-24(27)31/h5-6,8-16,26H,3,17-19H2,1-2H3