1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

C22H19FN4O2 — CID 158644364

IUPAC1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC(F)Oc1ccc(C(=O)Cc2cc3cc(-c4cn(C)nn4)ccc3cn2)cc1
InChIInChI=1S/C22H19FN4O2/c1-14(23)29-20-7-5-15(6-8-20)22(28)11-19-10-18-9-16(3-4-17(18)12-24-19)21-13-27(2)26-25-21/h3-10,12-14H,11H2,1-2H3
InChIKeyCANXMVPDBWXLJP-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.15
Rot. Bonds6

About 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 158644364) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID158644364
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC(F)Oc1ccc(C(=O)Cc2cc3cc(-c4cn(C)nn4)ccc3cn2)cc1
InChIInChI=1S/C22H19FN4O2/c1-14(23)29-20-7-5-15(6-8-20)22(28)11-19-10-18-9-16(3-4-17(18)12-24-19)21-13-27(2)26-25-21/h3-10,12-14H,11H2,1-2H3
InChIKeyCANXMVPDBWXLJP-UHFFFAOYSA-N
XLogP4.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 152926509
1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644367
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146857151
1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 147729876
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
CID 148639307
1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one
CID 153255415
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 153226798
1-[4-(difluoromethoxy)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062635
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
CID 147372475
1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 162095531
4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
CID 159019743
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone
CID 147095405

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (CID 158644364) is 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is CC(F)Oc1ccc(C(=O)Cc2cc3cc(-c4cn(C)nn4)ccc3cn2)cc1.
What is the InChIKey of 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is CANXMVPDBWXLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-14(23)29-20-7-5-15(6-8-20)22(28)11-19-10-18-9-16(3-4-17(18)12-24-19)21-13-27(2)26-25-21/h3-10,12-14H,11H2,1-2H3.
What are the key properties of 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 390.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158644364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).