[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine

C153H152F10N24O21 — CID 159501291

IUPAC[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\OC(C)(C)CN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC(C)CN3C2=NOCC3(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOC(C(C)O)C3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOC(C)C3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOCC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H29FN4O4.C26H25F3N4O3.C26H27FN4O4.C25H25FN4O4.C25H25FN4O3.C24H21F3N4O3/c1-18-13-31(17-29-18)22-10-5-19(11-23(22)34-4)12-24-25-30-35-16-27(15-33,20-6-8-21(28)9-7-20)32(25)14-26(2,3)36-24;1-15-11-32(14-30-15)21-6-5-17(7-22(21)34-4)8-23-25-31-35-13-26(3,33(25)12-16(2)36-23)18-9-19(27)24(29)20(28)10-18;1-16-14-30(15-28-16)21-9-4-18(12-22(21)33-3)13-23-26-29-35-25(17(2)32)24(31(26)10-11-34-23)19-5-7-20(27)8-6-19;1-17-13-29(16-27-17)21-8-3-18(11-22(21)32-2)12-23-24-28-34-15-25(14-31,30(24)9-10-33-23)19-4-6-20(26)7-5-19;1-16-14-29(15-27-16)21-9-4-18(12-22(21)31-3)13-23-25-28-33-17(2)24(30(25)10-11-32-23)19-5-7-20(26)8-6-19;1-14-11-30(13-28-14)19-4-3-15(7-21(19)32-2)8-22-24-29-34-12-20(31(24)5-6-33-22)16-9-17(25)23(27)18(26)10-16/h5-13,17,33H,14-16H2,1-4H3;5-11,14,16H,12-13H2,1-4H3;4-9,12-15,17,24-25,32H,10-11H2,1-3H3;3-8,11-13,16,31H,9-10,14-15H2,1-2H3;4-9,12-15,17,24H,10-11H2,1-3H3;3-4,7-11,13,20H,5-6,12H2,1-2H3/b24-12-;23-8-;23-13-;23-12-;23-13-;22-8-
InChIKeyLZKKSLXNLWJNOA-RATLSULQSA-N
MW2853.03 g/mol
LogP24.85
Rot. Bonds27

About [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine

[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine (PubChem CID 159501291) has the molecular formula C153H152F10N24O21 and a molecular weight of 2853.03 g/mol. Its IUPAC name is [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine
PubChem CID159501291
Molecular FormulaC153H152F10N24O21
Molecular Weight2853.03 g/mol
Exact Mass2851.14
IUPAC Name[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\OC(C)(C)CN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC(C)CN3C2=NOCC3(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOC(C(C)O)C3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOC(C)C3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOCC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H29FN4O4.C26H25F3N4O3.C26H27FN4O4.C25H25FN4O4.C25H25FN4O3.C24H21F3N4O3/c1-18-13-31(17-29-18)22-10-5-19(11-23(22)34-4)12-24-25-30-35-16-27(15-33,20-6-8-21(28)9-7-20)32(25)14-26(2,3)36-24;1-15-11-32(14-30-15)21-6-5-17(7-22(21)34-4)8-23-25-31-35-13-26(3,33(25)12-16(2)36-23)18-9-19(27)24(29)20(28)10-18;1-16-14-30(15-28-16)21-9-4-18(12-22(21)33-3)13-23-26-29-35-25(17(2)32)24(31(26)10-11-34-23)19-5-7-20(27)8-6-19;1-17-13-29(16-27-17)21-8-3-18(11-22(21)32-2)12-23-24-28-34-15-25(14-31,30(24)9-10-33-23)19-4-6-20(26)7-5-19;1-16-14-29(15-27-16)21-9-4-18(12-22(21)31-3)13-23-25-28-33-17(2)24(30(25)10-11-32-23)19-5-7-20(26)8-6-19;1-14-11-30(13-28-14)19-4-3-15(7-21(19)32-2)8-22-24-29-34-12-20(31(24)5-6-33-22)16-9-17(25)23(27)18(26)10-16/h5-13,17,33H,14-16H2,1-4H3;5-11,14,16H,12-13H2,1-4H3;4-9,12-15,17,24-25,32H,10-11H2,1-3H3;3-8,11-13,16,31H,9-10,14-15H2,1-2H3;4-9,12-15,17,24H,10-11H2,1-3H3;3-4,7-11,13,20H,5-6,12H2,1-2H3/b24-12-;23-8-;23-13-;23-12-;23-13-;22-8-
InChIKeyLZKKSLXNLWJNOA-RATLSULQSA-N
XLogP24.85
TPSA427.35 Ų
H-Bond Donors3
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002853.03
LogP ≤ 524.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine?
The IUPAC name of [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine (CID 159501291) is [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine.
What is the SMILES notation for [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine?
The canonical SMILES for [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine is COc1cc(/C=C2\OC(C)(C)CN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OC(C)CN3C2=NOCC3(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOC(C(C)O)C3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOC(C)C3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NOCC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine?
The InChIKey is LZKKSLXNLWJNOA-RATLSULQSA-N. The full InChI is InChI=1S/C27H29FN4O4.C26H25F3N4O3.C26H27FN4O4.C25H25FN4O4.C25H25FN4O3.C24H21F3N4O3/c1-18-13-31(17-29-18)22-10-5-19(11-23(22)34-4)12-24-25-30-35-16-27(15-33,20-6-8-21(28)9-7-20)32(25)14-26(2,3)36-24;1-15-11-32(14-30-15)21-6-5-17(7-22(21)34-4)8-23-25-31-35-13-26(3,33(25)12-16(2)36-23)18-9-19(27)24(29)20(28)10-18;1-16-14-30(15-28-16)21-9-4-18(12-22(21)33-3)13-23-26-29-35-25(17(2)32)24(31(26)10-11-34-23)19-5-7-20(27)8-6-19;1-17-13-29(16-27-17)21-8-3-18(11-22(21)32-2)12-23-24-28-34-15-25(14-31,30(24)9-10-33-23)19-4-6-20(26)7-5-19;1-16-14-29(15-27-16)21-9-4-18(12-22(21)31-3)13-23-25-28-33-17(2)24(30(25)10-11-32-23)19-5-7-20(26)8-6-19;1-14-11-30(13-28-14)19-4-3-15(7-21(19)32-2)8-22-24-29-34-12-20(31(24)5-6-33-22)16-9-17(25)23(27)18(26)10-16/h5-13,17,33H,14-16H2,1-4H3;5-11,14,16H,12-13H2,1-4H3;4-9,12-15,17,24-25,32H,10-11H2,1-3H3;3-8,11-13,16,31H,9-10,14-15H2,1-2H3;4-9,12-15,17,24H,10-11H2,1-3H3;3-4,7-11,13,20H,5-6,12H2,1-2H3/b24-12-;23-8-;23-13-;23-12-;23-13-;22-8-.
What are the key properties of [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine?
[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine has a molecular weight of 2853.03 g/mol, XLogP of 24.85, 27 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,7-dimethyl-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]methanol;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;1-[(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7-dimethyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine;(9Z)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine is sourced from PubChem (CID 159501291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).