4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C17H18F4N4O2 — CID 146218315

IUPAC4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C)CCOc1cc(F)c2c(c1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C17H18F4N4O2/c1-24(2)3-4-27-11-5-10-8-25(9-12(10)13(18)6-11)14-7-22-23-16(26)15(14)17(19,20)21/h5-7H,3-4,8-9H2,1-2H3,(H,23,26)
InChIKeyXSUULRDNLIOADE-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.39
Rot. Bonds5

About 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218315) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218315
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C)CCOc1cc(F)c2c(c1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C17H18F4N4O2/c1-24(2)3-4-27-11-5-10-8-25(9-12(10)13(18)6-11)14-7-22-23-16(26)15(14)17(19,20)21/h5-7H,3-4,8-9H2,1-2H3,(H,23,26)
InChIKeyXSUULRDNLIOADE-UHFFFAOYSA-N
XLogP2.39
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218315) is 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(C)CCOc1cc(F)c2c(c1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is XSUULRDNLIOADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c1-24(2)3-4-27-11-5-10-8-25(9-12(10)13(18)6-11)14-7-22-23-16(26)15(14)17(19,20)21/h5-7H,3-4,8-9H2,1-2H3,(H,23,26).
What are the key properties of 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 386.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).