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

C18H18F3N3O3 — CID 154825871

IUPAC5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(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/h1-3,8,12,16H,4-7,9-10H2
InChIKeyCCZQPVVYLQHUCB-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.57
Rot. Bonds3

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

5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825871) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825871
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(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/h1-3,8,12,16H,4-7,9-10H2
InChIKeyCCZQPVVYLQHUCB-UHFFFAOYSA-N
XLogP3.57
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 1
CID 154825668
US10550105, Example 2
CID 154825669
US10550105, Example 3
CID 154825670
US10550105, Example 4
CID 154825671
US10550105, Example 5
CID 154825672
US10550105, Example 19
CID 154825687
US10550105, Example 20
CID 154825688
US10550105, Example 21
CID 154825689
US10550105, Example 22
CID 154825690
US10550105, Example 54
CID 154825724
US10550105, Example 55
CID 154825725
US10550105, Example 150
CID 154825828

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825871) is 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cccc(OC4CCOCC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is CCZQPVVYLQHUCB-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/h1-3,8,12,16H,4-7,9-10H2.
What are the key properties of 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 381.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).