methyl 1-(3-fluorophenyl)carbonyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

Systemtic Name: methyl 1-(3-fluorophenyl)carbonyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Openeye Name: methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate CAS Name: 1-[(3-fluorophenyl)-oxomethyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester IUPAC Name: methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Traditional Name: 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester Formula: C29H27FN2O6S MolecularWeight: 550.597883

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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=CC(=CC=C4)F

Isomeric SMILES

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

InChI

InChI=1S/C29H27FN2O6S/c1-3-4-7-17-38-24-13-15-25(16-14-24)39(35,36)32-19-22-9-5-6-12-26(22)31(20-27(32)29(34)37-2)28(33)21-10-8-11-23(30)18-21/h5-6,8-16,18,27H,3,17,19-20H2,1-2H3