(9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol

C90H94F6N16O7S2 — CID 157051531

About (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol

(9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol (PubChem CID 157051531) has the molecular formula C90H94F6N16O7S2 and a molecular weight of 1689.97 g/mol. Its IUPAC name is (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol.

Molecular Properties

• Compound Name: (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol
• PubChem CID: 157051531
• Molecular Formula: C90H94F6N16O7S2
• Molecular Weight: 1689.97 g/mol
• Exact Mass: 1688.68
• IUPAC Name: (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol
• SMILES: Cc1cn(-c2ccc(C3=NOCC4C(O)CCCN34)cc2C)cn1.Cc1cn(-c2ccc(C3=NOCC4C(S(=O)(=O)c5cc(F)cc(F)c5)CCCN34)cc2C)cn1.Cc1cn(-c2ccc(C3=NOCC4C(Sc5cc(F)cc(F)c5)CCCN34)cc2C)cn1.Cc1cn(-c2ccc(C3=NOC[C@H]4C(c5cc(F)cc(F)c5)CCCN34)cc2C)cn1
• InChI: InChI=1S/C24H24F2N4O3S.C24H24F2N4OS.C24H24F2N4O.C18H22N4O2/c1-15-8-17(5-6-21(15)29-12-16(2)27-14-29)24-28-33-13-22-23(4-3-7-30(22)24)34(31,32)20-10-18(25)9-19(26)11-20;1-15-8-17(5-6-21(15)29-12-16(2)27-14-29)24-28-31-13-22-23(4-3-7-30(22)24)32-20-10-18(25)9-19(26)11-20;1-15-8-17(5-6-22(15)29-12-16(2)27-14-29)24-28-31-13-23-21(4-3-7-30(23)24)18-9-19(25)11-20(26)10-18;1-12-8-14(5-6-15(12)21-9-13(2)19-11-21)18-20-24-10-16-17(23)4-3-7-22(16)18/h5-6,8-12,14,22-23H,3-4,7,13H2,1-2H3;5-6,8-12,14,22-23H,3-4,7,13H2,1-2H3;5-6,8-12,14,21,23H,3-4,7,13H2,1-2H3;5-6,8-9,11,16-17,23H,3-4,7,10H2,1-2H3/t;;21?,23-;/m..0./s1
• InChIKey: AAGNJLVURITYMH-PCMXTHMXSA-N
• XLogP: 15.56
• TPSA: 224.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.97
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol?

The IUPAC name of (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol (CID 157051531) is (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol.

What is the SMILES notation for (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol?

The canonical SMILES for (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol is Cc1cn(-c2ccc(C3=NOCC4C(O)CCCN34)cc2C)cn1.Cc1cn(-c2ccc(C3=NOCC4C(S(=O)(=O)c5cc(F)cc(F)c5)CCCN34)cc2C)cn1.Cc1cn(-c2ccc(C3=NOCC4C(Sc5cc(F)cc(F)c5)CCCN34)cc2C)cn1.Cc1cn(-c2ccc(C3=NOC[C@H]4C(c5cc(F)cc(F)c5)CCCN34)cc2C)cn1.

What is the InChIKey of (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol?

The InChIKey is AAGNJLVURITYMH-PCMXTHMXSA-N. The full InChI is InChI=1S/C24H24F2N4O3S.C24H24F2N4OS.C24H24F2N4O.C18H22N4O2/c1-15-8-17(5-6-21(15)29-12-16(2)27-14-29)24-28-33-13-22-23(4-3-7-30(22)24)34(31,32)20-10-18(25)9-19(26)11-20;1-15-8-17(5-6-21(15)29-12-16(2)27-14-29)24-28-31-13-22-23(4-3-7-30(22)24)32-20-10-18(25)9-19(26)11-20;1-15-8-17(5-6-22(15)29-12-16(2)27-14-29)24-28-31-13-23-21(4-3-7-30(23)24)18-9-19(25)11-20(26)10-18;1-12-8-14(5-6-15(12)21-9-13(2)19-11-21)18-20-24-10-16-17(23)4-3-7-22(16)18/h5-6,8-12,14,22-23H,3-4,7,13H2,1-2H3;5-6,8-12,14,22-23H,3-4,7,13H2,1-2H3;5-6,8-12,14,21,23H,3-4,7,13H2,1-2H3;5-6,8-9,11,16-17,23H,3-4,7,10H2,1-2H3/t;;21?,23-;/m..0./s1.

What are the key properties of (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol?

(9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol has a molecular weight of 1689.97 g/mol, XLogP of 15.56, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfanyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;9-(3,5-difluorophenyl)sulfonyl-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazin-9-ol is sourced from PubChem (CID 157051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).