1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone

C20H23FN2O2 — CID 59396445

IUPAC1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESC[C@@H](O)CNCC(=O)N1CCc2cc(F)ccc2[C@@H]1c1ccccc1
InChIInChI=1S/C20H23FN2O2/c1-14(24)12-22-13-19(25)23-10-9-16-11-17(21)7-8-18(16)20(23)15-5-3-2-4-6-15/h2-8,11,14,20,22,24H,9-10,12-13H2,1H3/t14-,20+/m1/s1
InChIKeyQWFJBWBSEQCSKB-VLIAUNLRSA-N
MW342.41 g/mol
LogP2.27
Rot. Bonds5

About 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone

1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone (PubChem CID 59396445) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone.

Molecular Properties

Compound Name1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
PubChem CID59396445
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESC[C@@H](O)CNCC(=O)N1CCc2cc(F)ccc2[C@@H]1c1ccccc1
InChIInChI=1S/C20H23FN2O2/c1-14(24)12-22-13-19(25)23-10-9-16-11-17(21)7-8-18(16)20(23)15-5-3-2-4-6-15/h2-8,11,14,20,22,24H,9-10,12-13H2,1H3/t14-,20+/m1/s1
InChIKeyQWFJBWBSEQCSKB-VLIAUNLRSA-N
XLogP2.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone with MolForge

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Related Compounds

2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396673
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
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
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The IUPAC name of 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone (CID 59396445) is 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone.
What is the SMILES notation for 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The canonical SMILES for 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone is C[C@@H](O)CNCC(=O)N1CCc2cc(F)ccc2[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The InChIKey is QWFJBWBSEQCSKB-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-14(24)12-22-13-19(25)23-10-9-16-11-17(21)7-8-18(16)20(23)15-5-3-2-4-6-15/h2-8,11,14,20,22,24H,9-10,12-13H2,1H3/t14-,20+/m1/s1.
What are the key properties of 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone has a molecular weight of 342.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone is sourced from PubChem (CID 59396445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).