1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone

C21H25FN2O3 — CID 59396673

IUPAC1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
SMILESCOC[C@@H](O)CNCC(=O)N1CCc2ccccc2C1c1cccc(F)c1
InChIInChI=1S/C21H25FN2O3/c1-27-14-18(25)12-23-13-20(26)24-10-9-15-5-2-3-8-19(15)21(24)16-6-4-7-17(22)11-16/h2-8,11,18,21,23,25H,9-10,12-14H2,1H3/t18-,21?/m0/s1
InChIKeyKYABWBGITVJQHT-YMXDCFFPSA-N
MW372.44 g/mol
LogP1.90
Rot. Bonds7

About 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone

1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone (PubChem CID 59396673) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
PubChem CID59396673
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
SMILESCOC[C@@H](O)CNCC(=O)N1CCc2ccccc2C1c1cccc(F)c1
InChIInChI=1S/C21H25FN2O3/c1-27-14-18(25)12-23-13-20(26)24-10-9-15-5-2-3-8-19(15)21(24)16-6-4-7-17(22)11-16/h2-8,11,18,21,23,25H,9-10,12-14H2,1H3/t18-,21?/m0/s1
InChIKeyKYABWBGITVJQHT-YMXDCFFPSA-N
XLogP1.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone with MolForge

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Related Compounds

2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592
1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396445
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 141396351
1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone
CID 89104174
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265
2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396550
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
2-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057830
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone?
The IUPAC name of 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone (CID 59396673) is 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone?
The canonical SMILES for 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone is COC[C@@H](O)CNCC(=O)N1CCc2ccccc2C1c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone?
The InChIKey is KYABWBGITVJQHT-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-27-14-18(25)12-23-13-20(26)24-10-9-15-5-2-3-8-19(15)21(24)16-6-4-7-17(22)11-16/h2-8,11,18,21,23,25H,9-10,12-14H2,1H3/t18-,21?/m0/s1.
What are the key properties of 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone?
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone has a molecular weight of 372.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone is sourced from PubChem (CID 59396673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).