1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

C20H18F2N2OS — CID 159203517

IUPAC1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H18F2N2OS/c21-20(22)5-3-13(4-6-20)18(25)9-17-8-16-7-14(19-11-23-12-26-19)1-2-15(16)10-24-17/h1-2,7-8,10-13H,3-6,9H2
InChIKeyKPOYEGHSFBBDKK-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.30
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 159203517) has the molecular formula C20H18F2N2OS and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID159203517
Molecular FormulaC20H18F2N2OS
Molecular Weight372.44 g/mol
Exact Mass372.11
IUPAC Name1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H18F2N2OS/c21-20(22)5-3-13(4-6-20)18(25)9-17-8-16-7-14(19-11-23-12-26-19)1-2-15(16)10-24-17/h1-2,7-8,10-13H,3-6,9H2
InChIKeyKPOYEGHSFBBDKK-UHFFFAOYSA-N
XLogP5.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

ALP-POS-c3a96089-1
CID 156906886
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
2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11361614
7,7-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
CID 11612676
6,6-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one
CID 11619935
2-(2,6-Difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164598
2-(2,4-Difluorophenyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164671
2-(2,6-Difluorophenyl)-1-[13-(2-fluoro-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164673

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 159203517) is 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3cncs3)ccc2cn1)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is KPOYEGHSFBBDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2OS/c21-20(22)5-3-13(4-6-20)18(25)9-17-8-16-7-14(19-11-23-12-26-19)1-2-15(16)10-24-17/h1-2,7-8,10-13H,3-6,9H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 372.44 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 159203517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).