(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C13H17FN2O — CID 125153208

IUPAC(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCc2cccc(F)c2[C@H]1C
InChIInChI=1S/C13H17FN2O/c1-8(15)13(17)16-7-6-10-4-3-5-11(14)12(10)9(16)2/h3-5,8-9H,6-7,15H2,1-2H3/t8-,9+/m0/s1
InChIKeySTSITGIOZTXNJD-DTWKUNHWSA-N
MW236.29 g/mol
LogP1.62
Rot. Bonds1

About (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 125153208) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID125153208
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCc2cccc(F)c2[C@H]1C
InChIInChI=1S/C13H17FN2O/c1-8(15)13(17)16-7-6-10-4-3-5-11(14)12(10)9(16)2/h3-5,8-9H,6-7,15H2,1-2H3/t8-,9+/m0/s1
InChIKeySTSITGIOZTXNJD-DTWKUNHWSA-N
XLogP1.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 125153208) is (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is C[C@H](N)C(=O)N1CCc2cccc(F)c2[C@H]1C.
What is the InChIKey of (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is STSITGIOZTXNJD-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8(15)13(17)16-7-6-10-4-3-5-11(14)12(10)9(16)2/h3-5,8-9H,6-7,15H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 236.29 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 125153208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).