2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C11H11ClFNO2 — CID 167949885

IUPAC2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CCl)N1CCc2c(O)ccc(F)c2C1
InChIInChI=1S/C11H11ClFNO2/c12-5-11(16)14-4-3-7-8(6-14)9(13)1-2-10(7)15/h1-2,15H,3-6H2
InChIKeyGBZPIUOWTVLJIO-UHFFFAOYSA-N
MW243.66 g/mol
LogP1.65
Rot. Bonds1

About 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 167949885) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID167949885
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CCl)N1CCc2c(O)ccc(F)c2C1
InChIInChI=1S/C11H11ClFNO2/c12-5-11(16)14-4-3-7-8(6-14)9(13)1-2-10(7)15/h1-2,15H,3-6H2
InChIKeyGBZPIUOWTVLJIO-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86778686
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone
CID 75504807
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 84586202
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 118561573
(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 75429802
5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154744766
1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one
CID 172888383
2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
CID 171327857
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 167949885) is 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CCl)N1CCc2c(O)ccc(F)c2C1.
What is the InChIKey of 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GBZPIUOWTVLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-5-11(16)14-4-3-7-8(6-14)9(13)1-2-10(7)15/h1-2,15H,3-6H2.
What are the key properties of 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 243.66 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 167949885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).