9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane

C26H30F2N4O3 — CID 144857638

About 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane

9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane (PubChem CID 144857638) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane.

Molecular Properties

• Compound Name: 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane
• PubChem CID: 144857638
• Molecular Formula: C26H30F2N4O3
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane
• SMILES: CC.COc1cc(C2=NOCC3C(Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H24F2N4O3.C2H6/c1-15-12-29(14-27-15)20-6-5-16(8-23(20)31-2)24-28-32-13-21-22(4-3-7-30(21)24)33-19-10-17(25)9-18(26)11-19;1-2/h5-6,8-12,14,21-22H,3-4,7,13H2,1-2H3;1-2H3
• InChIKey: VQYKQCOHMOKEQX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 61.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane?

The IUPAC name of 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane (CID 144857638) is 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane.

What is the SMILES notation for 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane?

The canonical SMILES for 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane is CC.COc1cc(C2=NOCC3C(Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1.

What is the InChIKey of 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane?

The InChIKey is VQYKQCOHMOKEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3.C2H6/c1-15-12-29(14-27-15)20-6-5-16(8-23(20)31-2)24-28-32-13-21-22(4-3-7-30(21)24)33-19-10-17(25)9-18(26)11-19;1-2/h5-6,8-12,14,21-22H,3-4,7,13H2,1-2H3;1-2H3.

What are the key properties of 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane?

9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane has a molecular weight of 484.55 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane is sourced from PubChem (CID 144857638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).