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

C19H20F4N4O3 — CID 146218396

IUPAC4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(OCCN4CCOCC4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C19H20F4N4O3/c20-14-7-12-10-27(15-9-24-25-18(28)17(15)19(21,22)23)11-13(12)8-16(14)30-6-3-26-1-4-29-5-2-26/h7-9H,1-6,10-11H2,(H,25,28)
InChIKeyQNISEUXZKXCYGR-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.16
Rot. Bonds5

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

4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218396) has the molecular formula C19H20F4N4O3 and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218396
Molecular FormulaC19H20F4N4O3
Molecular Weight428.39 g/mol
Exact Mass428.15
IUPAC Name4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(OCCN4CCOCC4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C19H20F4N4O3/c20-14-7-12-10-27(15-9-24-25-18(28)17(15)19(21,22)23)11-13(12)8-16(14)30-6-3-26-1-4-29-5-2-26/h7-9H,1-6,10-11H2,(H,25,28)
InChIKeyQNISEUXZKXCYGR-UHFFFAOYSA-N
XLogP2.16
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

US10550105, Example 14
CID 154825681
US10550105, Example 19
CID 154825687
2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetic acid
CID 146217112
N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride
CID 146217116
5-(5-(Piperidin-4-yloxy)isoindolin-2-yl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 146217126
tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate
CID 146217163
4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218025
4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218128
4-(5-fluoro-6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218190
4-(5-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218193
N-methyl-N-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
CID 146218265
4-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218281

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218396) is 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cc(F)c(OCCN4CCOCC4)cc3C2)c1C(F)(F)F.
What is the InChIKey of 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is QNISEUXZKXCYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O3/c20-14-7-12-10-27(15-9-24-25-18(28)17(15)19(21,22)23)11-13(12)8-16(14)30-6-3-26-1-4-29-5-2-26/h7-9H,1-6,10-11H2,(H,25,28).
What are the key properties of 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 428.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).