2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C15H17F2NO — CID 86778686

IUPAC2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CC1CCC1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H17F2NO/c16-13-4-5-14(17)12-9-18(7-6-11(12)13)15(19)8-10-2-1-3-10/h4-5,10H,1-3,6-9H2
InChIKeyCFSOVBJIGXAQNC-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.04
Rot. Bonds2

About 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86778686) has the molecular formula C15H17F2NO and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86778686
Molecular FormulaC15H17F2NO
Molecular Weight265.30 g/mol
Exact Mass265.13
IUPAC Name2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CC1CCC1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H17F2NO/c16-13-4-5-14(17)12-9-18(7-6-11(12)13)15(19)8-10-2-1-3-10/h4-5,10H,1-3,6-9H2
InChIKeyCFSOVBJIGXAQNC-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167949885
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
4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one
CID 71974263
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120795779
(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 75429802
6-(2-cyclohexylacetyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 144973688
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55885637
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171994769

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86778686) is 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CC1CCC1)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is CFSOVBJIGXAQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO/c16-13-4-5-14(17)12-9-18(7-6-11(12)13)15(19)8-10-2-1-3-10/h4-5,10H,1-3,6-9H2.
What are the key properties of 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 265.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86778686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).