4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H25F4N3O2 — CID 170220592

IUPAC4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCC(CCC)Oc1cc2c(cc1F)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C21H25F4N3O2/c1-3-5-7-15(6-4-2)30-18-9-14-12-28(11-13(14)8-16(18)22)17-10-26-27-20(29)19(17)21(23,24)25/h8-10,15H,3-7,11-12H2,1-2H3,(H,27,29)
InChIKeyXRZBTTWZNWPOFP-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.19
Rot. Bonds8

About 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170220592) has the molecular formula C21H25F4N3O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID170220592
Molecular FormulaC21H25F4N3O2
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC Name4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCC(CCC)Oc1cc2c(cc1F)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C21H25F4N3O2/c1-3-5-7-15(6-4-2)30-18-9-14-12-28(11-13(14)8-16(18)22)17-10-26-27-20(29)19(17)21(23,24)25/h8-10,15H,3-7,11-12H2,1-2H3,(H,27,29)
InChIKeyXRZBTTWZNWPOFP-UHFFFAOYSA-N
XLogP5.19
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170220592) is 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCC(CCC)Oc1cc2c(cc1F)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is XRZBTTWZNWPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O2/c1-3-5-7-15(6-4-2)30-18-9-14-12-28(11-13(14)8-16(18)22)17-10-26-27-20(29)19(17)21(23,24)25/h8-10,15H,3-7,11-12H2,1-2H3,(H,27,29).
What are the key properties of 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 427.44 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170220592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).