8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C18H15F3N4O3 — CID 162620050

IUPAC8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2c[nH]c3cc(=O)cnn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C18H15F3N4O3/c1-28-14-5-11(13-8-22-15-6-12(26)7-23-25(13)15)4-10-2-3-24(9-18(19,20)21)17(27)16(10)14/h4-8,22H,2-3,9H2,1H3
InChIKeyBGSVWOCLURSYHH-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.26
Rot. Bonds3

About 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 162620050) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID162620050
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2c[nH]c3cc(=O)cnn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C18H15F3N4O3/c1-28-14-5-11(13-8-22-15-6-12(26)7-23-25(13)15)4-10-2-3-24(9-18(19,20)21)17(27)16(10)14/h4-8,22H,2-3,9H2,1H3
InChIKeyBGSVWOCLURSYHH-UHFFFAOYSA-N
XLogP2.26
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 162620050) is 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2c[nH]c3cc(=O)cnn23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is BGSVWOCLURSYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-28-14-5-11(13-8-22-15-6-12(26)7-23-25(13)15)4-10-2-3-24(9-18(19,20)21)17(27)16(10)14/h4-8,22H,2-3,9H2,1H3.
What are the key properties of 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 392.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162620050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).