1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C23H18F5N3O — CID 56848373

IUPAC1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFc1ccc(C23CCN(CC2)Cc2cc(Oc4ccc(C(F)(F)F)nn4)ccc23)cc1F
InChIInChI=1S/C23H18F5N3O/c24-18-4-1-15(12-19(18)25)22-7-9-31(10-8-22)13-14-11-16(2-3-17(14)22)32-21-6-5-20(29-30-21)23(26,27)28/h1-6,11-12H,7-10,13H2
InChIKeyWOOPIGBZZPHOGG-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.46
Rot. Bonds3

About 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 56848373) has the molecular formula C23H18F5N3O and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID56848373
Molecular FormulaC23H18F5N3O
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFc1ccc(C23CCN(CC2)Cc2cc(Oc4ccc(C(F)(F)F)nn4)ccc23)cc1F
InChIInChI=1S/C23H18F5N3O/c24-18-4-1-15(12-19(18)25)22-7-9-31(10-8-22)13-14-11-16(2-3-17(14)22)32-21-6-5-20(29-30-21)23(26,27)28/h1-6,11-12H,7-10,13H2
InChIKeyWOOPIGBZZPHOGG-UHFFFAOYSA-N
XLogP5.46
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 56848373) is 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is Fc1ccc(C23CCN(CC2)Cc2cc(Oc4ccc(C(F)(F)F)nn4)ccc23)cc1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is WOOPIGBZZPHOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O/c24-18-4-1-15(12-19(18)25)22-7-9-31(10-8-22)13-14-11-16(2-3-17(14)22)32-21-6-5-20(29-30-21)23(26,27)28/h1-6,11-12H,7-10,13H2.
What are the key properties of 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 447.41 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 56848373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).