2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one

C21H24FN3O3 — CID 95390024

IUPAC2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C21H24FN3O3/c22-17-6-4-15(5-7-17)18-8-9-19(26)25(23-18)14-20(27)24-12-11-21(28)10-2-1-3-16(21)13-24/h4-9,16,28H,1-3,10-14H2/t16-,21-/m1/s1
InChIKeyNLJMKDZNLHQVPW-IIBYNOLFSA-N
MW385.44 g/mol
LogP2.20
Rot. Bonds3

About 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one

2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 95390024) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID95390024
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C21H24FN3O3/c22-17-6-4-15(5-7-17)18-8-9-19(26)25(23-18)14-20(27)24-12-11-21(28)10-2-1-3-16(21)13-24/h4-9,16,28H,1-3,10-14H2/t16-,21-/m1/s1
InChIKeyNLJMKDZNLHQVPW-IIBYNOLFSA-N
XLogP2.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one with MolForge

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Related Compounds

2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 56723883
2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 95395468
2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one
CID 56723869
6-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7664521
6-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7664527
2-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 53370586
2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 95395581
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95284309
6-(4-fluorophenyl)-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyridazin-3-one
CID 51049174
N-cyclopentyl-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224412
6-(4-fluorophenyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121051551
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
CID 95394967

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one (CID 95390024) is 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one is O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CC[C@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is NLJMKDZNLHQVPW-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H24FN3O3/c22-17-6-4-15(5-7-17)18-8-9-19(26)25(23-18)14-20(27)24-12-11-21(28)10-2-1-3-16(21)13-24/h4-9,16,28H,1-3,10-14H2/t16-,21-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 385.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 95390024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).