2-[7-chloranyl-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[[(E)-3-phenylprop-2-enyl]amino]propoxy]phenyl]-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]ethanamide hydrochloride

Systemtic Name: 2-[7-chloranyl-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[[(E)-3-phenylprop-2-enyl]amino]propoxy]phenyl]-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]ethanamide hydrochloride Openeye Name: 2-[7-chloro-5-[3-[3-[[(E)-cinnamyl]amino]propoxy]-2-methoxy-phenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide hydrochloride CAS Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[[(E)-3-phenylprop-2-enyl]amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide hydrochloride IUPAC Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[[(E)-3-phenylprop-2-enyl]amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide hydrochloride Traditional Name: 2-[7-chloro-5-[3-[3-[[(E)-cinnamyl]amino]propoxy]-2-methoxy-phenyl]-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]-N-(2-fluorobenzyl)acetamide hydrochloride Formula: C42H48Cl2FN3O5 MolecularWeight: 764.752023

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCC3=CC=CC=C3F)C4=C(C(=CC=C4)OCCCNCC=CC5=CC=CC=C5)OC.Cl

Isomeric SMILES

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCC3=CC=CC=C3F)C4=C(C(=CC=C4)OCCCNC/C=C/C5=CC=CC=C5)OC.Cl

InChI

InChI=1S/C42H47ClFN3O5.ClH/c1-42(2,3)28-47-35-21-20-31(43)25-33(35)39(52-37(41(47)49)26-38(48)46-27-30-16-8-9-18-34(30)44)32-17-10-19-36(40(32)50-4)51-24-12-23-45-22-11-15-29-13-6-5-7-14-29;/h5-11,13-21,25,37,39,45H,12,22-24,26-28H2,1-4H3,(H,46,48);1H/b15-11+;