1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one

C13H16FNO — CID 165136223

IUPAC1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C13H16FNO/c1-9(2)13(16)15-6-5-10-3-4-12(14)7-11(10)8-15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyMOKAYERKMKOEKY-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.37
Rot. Bonds1

About 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one

1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one (PubChem CID 165136223) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
PubChem CID165136223
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C13H16FNO/c1-9(2)13(16)15-6-5-10-3-4-12(14)7-11(10)8-15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyMOKAYERKMKOEKY-UHFFFAOYSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
CID 86784325
1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175636
N-[1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-2-phenoxyacetamide
CID 166180934
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 168898221
(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 144572630
(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 129229113
4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120674494
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943105
7-fluoro-N-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126778493

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one (CID 165136223) is 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCc2ccc(F)cc2C1.
What is the InChIKey of 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The InChIKey is MOKAYERKMKOEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-9(2)13(16)15-6-5-10-3-4-12(14)7-11(10)8-15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one has a molecular weight of 221.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 165136223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).