About 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate
3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate (PubChem CID 161355219) has the molecular formula C128H124F4N20O23
and a molecular weight of 2386.51 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate.
Frequently Asked Questions
What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate (CID 161355219) is 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate is COC(=O)C1(c2cc(C)cc(F)c2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)OCCN21.COC(=O)C1(c2cc(C)cc(F)c2)ON=C2C=C(c3ccc(-n4cnc(C)c4)c(OC)c3)OCCN21.COc1cc(/C=C2\OCCN3C2=NOC3(C(=O)O)c2cc(C)cc(F)c2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(C(=O)O)(c4cc(C)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NO[C@](C)(c4ccc(C)cc4)N3C[C@H](C)O2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
The InChIKey is VOLJLCKLBYMGGP-FAFHPRJPSA-N. The full InChI is InChI=1S/2C26H25FN4O5.C26H28N4O3.2C25H23FN4O5/c1-16-9-19(12-20(27)10-16)26(25(32)34-4)31-7-8-35-22(13-24(31)29-36-26)18-5-6-21(23(11-18)33-3)30-14-17(2)28-15-30;1-16-9-19(13-20(27)10-16)26(25(32)34-4)31-7-8-35-23(24(31)29-36-26)12-18-5-6-21(22(11-18)33-3)30-14-17(2)28-15-30;1-17-6-9-21(10-7-17)26(4)30-15-19(3)32-23(13-25(30)28-33-26)20-8-11-22(24(12-20)31-5)29-14-18(2)27-16-29;1-15-8-18(11-19(26)9-15)25(24(31)32)30-6-7-34-21(12-23(30)28-35-25)17-4-5-20(22(10-17)33-3)29-13-16(2)27-14-29;1-15-8-18(12-19(26)9-15)25(24(31)32)30-6-7-34-22(23(30)28-35-25)11-17-4-5-20(21(10-17)33-3)29-13-16(2)27-14-29/h2*5-6,9-15H,7-8H2,1-4H3;6-14,16,19H,15H2,1-5H3;2*4-5,8-14H,6-7H2,1-3H3,(H,31,32)/b;23-12-;;;22-11-/t;;19-,26+;;/m..0../s1.
What are the key properties of 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate has a molecular weight of 2386.51 g/mol, XLogP of 19.32, 24 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid;(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylic acid;(3R,6S)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;methyl 3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate;methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate is sourced from PubChem (CID 161355219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).