tert-butyl 4-[2-fluoranyl-5-[(4-oxidanylidene-3H-phthalazin-1-yl)methyl]phenyl]carbonyl-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[2-fluoranyl-5-[(4-oxidanylidene-3H-phthalazin-1-yl)methyl]phenyl]carbonyl-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-oxomethyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-fluoro-5-[(4-keto-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C26H29FN4O4 MolecularWeight: 480.531263

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F

InChI

InChI=1S/C26H29FN4O4/c1-26(2,3)35-25(34)31-12-6-11-30(13-14-31)24(33)20-15-17(9-10-21(20)27)16-22-18-7-4-5-8-19(18)23(32)29-28-22/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H,29,32)