1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

C20H19FN2OS — CID 149068841

IUPAC1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCCCC1
InChIInChI=1S/C20H19FN2OS/c21-20(6-2-1-3-7-20)19(24)10-17-9-16-8-14(18-12-22-13-25-18)4-5-15(16)11-23-17/h4-5,8-9,11-13H,1-3,6-7,10H2
InChIKeyQNJQJYVOBYKBFC-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.14
Rot. Bonds4

About 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 149068841) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID149068841
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCCCC1
InChIInChI=1S/C20H19FN2OS/c21-20(6-2-1-3-7-20)19(24)10-17-9-16-8-14(18-12-22-13-25-18)4-5-15(16)11-23-17/h4-5,8-9,11-13H,1-3,6-7,10H2
InChIKeyQNJQJYVOBYKBFC-UHFFFAOYSA-N
XLogP5.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Phenyl-1-(5-(pyridin-2-yl)-thiazol-2-yl)-heptan-1-one
CID 24950364
2-(Isoquinolin-5-yl)-N-(2-(thiazol-4-yl)thiophen-3-yl)acetamide
CID 46868930
7-(2-(Pyridin-3-yl)phenyl)-1-(3-(thiazol-2-yl)benzyl)azepan-2-one
CID 69081602
7-(2-(Pyridin-4-yl)phenyl)-1-(3-(thiazol-2-yl)benzyl)azepan-2-one
CID 69084093
ALP-POS-c3a96089-1
CID 156906886
2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11151481
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166285
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166286
2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11177087
2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11244649
2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11292543
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11316345

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 149068841) is 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCCCC1.
What is the InChIKey of 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is QNJQJYVOBYKBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS/c21-20(6-2-1-3-7-20)19(24)10-17-9-16-8-14(18-12-22-13-25-18)4-5-15(16)11-23-17/h4-5,8-9,11-13H,1-3,6-7,10H2.
What are the key properties of 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 149068841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).