4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C18H18F3N3O3 — CID 146218025

IUPAC4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(OC4CCOCC4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(8-22-23-17(16)25)24-9-11-2-1-3-15(13(11)10-24)27-12-4-6-26-7-5-12/h1-3,8,12H,4-7,9-10H2,(H,23,25)
InChIKeyZSFWIPDKXXPTHT-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.87
Rot. Bonds3

About 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218025) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218025
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(OC4CCOCC4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(8-22-23-17(16)25)24-9-11-2-1-3-15(13(11)10-24)27-12-4-6-26-7-5-12/h1-3,8,12H,4-7,9-10H2,(H,23,25)
InChIKeyZSFWIPDKXXPTHT-UHFFFAOYSA-N
XLogP2.87
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 194
CID 154825871
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-[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
4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218315
4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218396

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218025) is 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cccc(OC4CCOCC4)c3C2)c1C(F)(F)F.
What is the InChIKey of 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is ZSFWIPDKXXPTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(8-22-23-17(16)25)24-9-11-2-1-3-15(13(11)10-24)27-12-4-6-26-7-5-12/h1-3,8,12H,4-7,9-10H2,(H,23,25).
What are the key properties of 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 381.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).