(3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C112H125F3N16O8 — CID 158809268

About (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 158809268) has the molecular formula C112H125F3N16O8 and a molecular weight of 1880.33 g/mol. Its IUPAC name is (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

• Compound Name: (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
• PubChem CID: 158809268
• Molecular Formula: C112H125F3N16O8
• Molecular Weight: 1880.33 g/mol
• Exact Mass: 1878.98
• IUPAC Name: (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
• SMILES: COc1cc(/C=C2\CCCN3C2=NOC(c2cc(C)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(C)cc2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@@H](c2cc(C)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(C)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H33FN4O2.C29H34N4O2.2C27H29FN4O2/c1-18(2)27-28(23-11-19(3)12-24(30)15-23)36-32-29-22(7-6-10-34(27)29)13-21-8-9-25(26(14-21)35-5)33-16-20(4)31-17-33;1-19(2)27-28(23-11-8-20(3)9-12-23)35-31-29-24(7-6-14-33(27)29)15-22-10-13-25(26(16-22)34-5)32-17-21(4)30-18-32;2*1-17-10-22(14-23(28)11-17)26-19(3)32-9-5-6-21(27(32)30-34-26)12-20-7-8-24(25(13-20)33-4)31-15-18(2)29-16-31/h8-9,11-18,27-28H,6-7,10H2,1-5H3;8-13,15-19,27-28H,6-7,14H2,1-5H3;2*7-8,10-16,19,26H,5-6,9H2,1-4H3/b22-13+;24-15+;2*21-12+/t2*27-,28?;19-,26+;19-,26-/m0000/s1
• InChIKey: IULWFUYVGRSMGN-VUIAMJIUSA-N
• XLogP: 23.49
• TPSA: 207.52 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.33
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

The IUPAC name of (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 158809268) is (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

What is the SMILES notation for (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

The canonical SMILES for (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOC(c2cc(C)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC(c2ccc(C)cc2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@@H](c2cc(C)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(C)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1.

What is the InChIKey of (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

The InChIKey is IULWFUYVGRSMGN-VUIAMJIUSA-N. The full InChI is InChI=1S/C29H33FN4O2.C29H34N4O2.2C27H29FN4O2/c1-18(2)27-28(23-11-19(3)12-24(30)15-23)36-32-29-22(7-6-10-34(27)29)13-21-8-9-25(26(14-21)35-5)33-16-20(4)31-17-33;1-19(2)27-28(23-11-8-20(3)9-12-23)35-31-29-24(7-6-14-33(27)29)15-22-10-13-25(26(16-22)34-5)32-17-21(4)30-18-32;2*1-17-10-22(14-23(28)11-17)26-19(3)32-9-5-6-21(27(32)30-34-26)12-20-7-8-24(25(13-20)33-4)31-15-18(2)29-16-31/h8-9,11-18,27-28H,6-7,10H2,1-5H3;8-13,15-19,27-28H,6-7,14H2,1-5H3;2*7-8,10-16,19,26H,5-6,9H2,1-4H3/b22-13+;24-15+;2*21-12+/t2*27-,28?;19-,26+;19-,26-/m0000/s1.

What are the key properties of (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

(3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 1880.33 g/mol, XLogP of 23.49, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(3S,4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-3-(3-fluoro-5-methylphenyl)-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;(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 158809268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).