2-[1-[[(1R)-1-[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidanylpropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid; 8-[2-[[1-(4-methoxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]-6-oxidanyl-4H-1,4-benzoxazin-3-one

Systemtic Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidanylpropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid; 8-[2-[[1-(4-methoxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]-6-oxidanyl-4H-1,4-benzoxazin-3-one Openeye Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid; 6-hydroxy-8-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethyl-ethyl]amino]ethyl]-4H-1,4-benzoxazin-3-one CAS Name: 2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid; 6-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid; 6-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one Traditional Name: 2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid; 6-hydroxy-8-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethyl-ethyl]amino]ethyl]-4H-1,4-benzoxazin-3-one Formula: C56H62ClN3O8S MolecularWeight: 972.62478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O.CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

Isomeric SMILES

CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O.CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

InChI

InChI=1S/C35H36ClNO3S.C21H26N2O5/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/b15-10+;/t32-;/m1./s1