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

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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).