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

C18H18F3N3O3 — CID 146218419

IUPAC4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(OCC4CCCO4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(7-22-23-17(16)25)24-8-11-3-1-5-15(13(11)9-24)27-10-12-4-2-6-26-12/h1,3,5,7,12H,2,4,6,8-10H2,(H,23,25)
InChIKeyNHQHOEDSTUPVEW-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.87
Rot. Bonds4

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

4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218419) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218419
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(OCC4CCCO4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(7-22-23-17(16)25)24-8-11-3-1-5-15(13(11)9-24)27-10-12-4-2-6-26-12/h1,3,5,7,12H,2,4,6,8-10H2,(H,23,25)
InChIKeyNHQHOEDSTUPVEW-UHFFFAOYSA-N
XLogP2.87
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218419) is 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cccc(OCC4CCCO4)c3C2)c1C(F)(F)F.
What is the InChIKey of 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is NHQHOEDSTUPVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(7-22-23-17(16)25)24-8-11-3-1-5-15(13(11)9-24)27-10-12-4-2-6-26-12/h1,3,5,7,12H,2,4,6,8-10H2,(H,23,25).
What are the key properties of 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 381.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolan-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).