(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C156H150F12N20O11S2 — CID 160981960

IUPAC(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(C2CCOCC2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1C
InChIInChI=1S/C33H32F2N4O2.C32H30F2N4O2.C31H34F2N4O3.2C30H27F3N4O2S/c1-20-27(34)17-26(18-28(20)35)31-32(24-9-6-5-7-10-24)41-37-33-25(11-8-14-38(31)33)15-23-12-13-29(30(16-23)40-4)39-19-36-21(2)22(39)3;1-20-18-37(19-35-20)28-12-11-22(15-29(28)39-3)14-24-10-7-13-38-30(25-16-26(33)21(2)27(34)17-25)31(40-36-32(24)38)23-8-5-4-6-9-23;1-19-17-36(18-34-19)27-7-6-21(14-28(27)38-3)13-23-5-4-10-37-29(24-15-25(32)20(2)26(33)16-24)30(40-35-31(23)37)22-8-11-39-12-9-22;2*1-17-15-36(16-34-17)24-7-6-19(12-25(24)38-3)11-20-5-4-10-37-28(21-13-22(31)18(2)23(32)14-21)29(39-35-30(20)37)26-8-9-27(33)40-26/h5-7,9-10,12-13,15-19,31-32H,8,11,14H2,1-4H3;4-6,8-9,11-12,14-19,30-31H,7,10,13H2,1-3H3;6-7,13-18,22,29-30H,4-5,8-12H2,1-3H3;2*6-9,11-16,28-29H,4-5,10H2,1-3H3/b25-15+;24-14+;23-13+;2*20-11+/t31-,32?;30-,31?;29-,30?;2*28-,29?/m00000/s1
InChIKeySZQCASXSCNYHIJ-VTRIRATCSA-N
MW2773.15 g/mol
LogP35.17
Rot. Bonds25

About (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 160981960) has the molecular formula C156H150F12N20O11S2 and a molecular weight of 2773.15 g/mol. Its IUPAC name is (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID160981960
Molecular FormulaC156H150F12N20O11S2
Molecular Weight2773.15 g/mol
Exact Mass2771.10
IUPAC Name(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(C2CCOCC2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1C
InChIInChI=1S/C33H32F2N4O2.C32H30F2N4O2.C31H34F2N4O3.2C30H27F3N4O2S/c1-20-27(34)17-26(18-28(20)35)31-32(24-9-6-5-7-10-24)41-37-33-25(11-8-14-38(31)33)15-23-12-13-29(30(16-23)40-4)39-19-36-21(2)22(39)3;1-20-18-37(19-35-20)28-12-11-22(15-29(28)39-3)14-24-10-7-13-38-30(25-16-26(33)21(2)27(34)17-25)31(40-36-32(24)38)23-8-5-4-6-9-23;1-19-17-36(18-34-19)27-7-6-21(14-28(27)38-3)13-23-5-4-10-37-29(24-15-25(32)20(2)26(33)16-24)30(40-35-31(23)37)22-8-11-39-12-9-22;2*1-17-15-36(16-34-17)24-7-6-19(12-25(24)38-3)11-20-5-4-10-37-28(21-13-22(31)18(2)23(32)14-21)29(39-35-30(20)37)26-8-9-27(33)40-26/h5-7,9-10,12-13,15-19,31-32H,8,11,14H2,1-4H3;4-6,8-9,11-12,14-19,30-31H,7,10,13H2,1-3H3;6-7,13-18,22,29-30H,4-5,8-12H2,1-3H3;2*6-9,11-16,28-29H,4-5,10H2,1-3H3/b25-15+;24-14+;23-13+;2*20-11+/t31-,32?;30-,31?;29-,30?;2*28-,29?/m00000/s1
InChIKeySZQCASXSCNYHIJ-VTRIRATCSA-N
XLogP35.17
TPSA268.63 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002773.15
LogP ≤ 535.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Related Compounds

(4S)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123546398
(4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205552
(4R,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045709
(4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 118012079
(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045740
(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205875
(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46204275
(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528708
(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46215153
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568
(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]
CID 58548887
(3R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 123674061

Frequently Asked Questions

What is the IUPAC name of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 160981960) is (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOC(C2CCOCC2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1C.
What is the InChIKey of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is SZQCASXSCNYHIJ-VTRIRATCSA-N. The full InChI is InChI=1S/C33H32F2N4O2.C32H30F2N4O2.C31H34F2N4O3.2C30H27F3N4O2S/c1-20-27(34)17-26(18-28(20)35)31-32(24-9-6-5-7-10-24)41-37-33-25(11-8-14-38(31)33)15-23-12-13-29(30(16-23)40-4)39-19-36-21(2)22(39)3;1-20-18-37(19-35-20)28-12-11-22(15-29(28)39-3)14-24-10-7-13-38-30(25-16-26(33)21(2)27(34)17-25)31(40-36-32(24)38)23-8-5-4-6-9-23;1-19-17-36(18-34-19)27-7-6-21(14-28(27)38-3)13-23-5-4-10-37-29(24-15-25(32)20(2)26(33)16-24)30(40-35-31(23)37)22-8-11-39-12-9-22;2*1-17-15-36(16-34-17)24-7-6-19(12-25(24)38-3)11-20-5-4-10-37-28(21-13-22(31)18(2)23(32)14-21)29(39-35-30(20)37)26-8-9-27(33)40-26/h5-7,9-10,12-13,15-19,31-32H,8,11,14H2,1-4H3;4-6,8-9,11-12,14-19,30-31H,7,10,13H2,1-3H3;6-7,13-18,22,29-30H,4-5,8-12H2,1-3H3;2*6-9,11-16,28-29H,4-5,10H2,1-3H3/b25-15+;24-14+;23-13+;2*20-11+/t31-,32?;30-,31?;29-,30?;2*28-,29?/m00000/s1.
What are the key properties of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 2773.15 g/mol, XLogP of 35.17, 25 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;bis((4S,9E)-4-(3,5-difluoro-4-methylphenyl)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine);(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine;(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 160981960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).