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

C18H19F3N4O2 — CID 146218839

IUPAC4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(NCC4CCCO4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-1-5-14(13(11)10-25)22-7-12-4-2-6-27-12/h1,3,5,8,12,22H,2,4,6-7,9-10H2,(H,24,26)
InChIKeyWGDOPNPTPQGXQH-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.90
Rot. Bonds4

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

4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218839) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218839
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(NCC4CCCO4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-1-5-14(13(11)10-25)22-7-12-4-2-6-27-12/h1,3,5,8,12,22H,2,4,6-7,9-10H2,(H,24,26)
InChIKeyWGDOPNPTPQGXQH-UHFFFAOYSA-N
XLogP2.90
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 254
CID 154825931
US10550105, Example 298
CID 154825973
US10550105, Example 299
CID 154825974
4-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218485
4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218548
4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218590
4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218601
4-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218602
4-[4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218617
4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218671
4-(4-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218714
N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]acetamide
CID 146218737

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218839) is 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cccc(NCC4CCCO4)c3C2)c1C(F)(F)F.
What is the InChIKey of 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is WGDOPNPTPQGXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-1-5-14(13(11)10-25)22-7-12-4-2-6-27-12/h1,3,5,8,12,22H,2,4,6-7,9-10H2,(H,24,26).
What are the key properties of 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 380.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).