1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone

C11H11F2NO2 — CID 126790269

IUPAC1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C11H11F2NO2/c12-8-3-7-5-14(11(16)6-15)2-1-9(7)10(13)4-8/h3-4,15H,1-2,5-6H2
InChIKeyOZABJZHUTNSKMN-UHFFFAOYSA-N
MW227.21 g/mol
LogP0.84
Rot. Bonds1

About 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone

1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone (PubChem CID 126790269) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
PubChem CID126790269
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C11H11F2NO2/c12-8-3-7-5-14(11(16)6-15)2-1-9(7)10(13)4-8/h3-4,15H,1-2,5-6H2
InChIKeyOZABJZHUTNSKMN-UHFFFAOYSA-N
XLogP0.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136515602
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048222
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048241
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 68786097
7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 155957767
5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167980781
7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 154840042
5,7-difluoro-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71915637
5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97074725
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
5-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-one
CID 138036855

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone?
The IUPAC name of 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone (CID 126790269) is 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone is O=C(CO)N1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone?
The InChIKey is OZABJZHUTNSKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-8-3-7-5-14(11(16)6-15)2-1-9(7)10(13)4-8/h3-4,15H,1-2,5-6H2.
What are the key properties of 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone?
1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone has a molecular weight of 227.21 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone is sourced from PubChem (CID 126790269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).