2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one

C18H19NO2 — CID 2151919

IUPAC2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one
SMILESC[C@H](Oc1cccc2c1CCN(C)C2=O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-13(14-7-4-3-5-8-14)21-17-10-6-9-16-15(17)11-12-19(2)18(16)20/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyHLDWRGLGIYFQAR-ZDUSSCGKSA-N
MW281.36 g/mol
LogP3.45
Rot. Bonds3

About 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one

2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 2151919) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID2151919
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one
SMILESC[C@H](Oc1cccc2c1CCN(C)C2=O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-13(14-7-4-3-5-8-14)21-17-10-6-9-16-15(17)11-12-19(2)18(16)20/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyHLDWRGLGIYFQAR-ZDUSSCGKSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one (CID 2151919) is 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one is C[C@H](Oc1cccc2c1CCN(C)C2=O)c1ccccc1.
What is the InChIKey of 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is HLDWRGLGIYFQAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13(14-7-4-3-5-8-14)21-17-10-6-9-16-15(17)11-12-19(2)18(16)20/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2151919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).