3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one

C17H22N2O3 — CID 97018005

IUPAC3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
SMILESCC[C@@H]1c2ccccc2CCN1C(=O)CN1CCCOC1=O
InChIInChI=1S/C17H22N2O3/c1-2-15-14-7-4-3-6-13(14)8-10-19(15)16(20)12-18-9-5-11-22-17(18)21/h3-4,6-7,15H,2,5,8-12H2,1H3/t15-/m1/s1
InChIKeyOJLIORUJPVADIJ-OAHLLOKOSA-N
MW302.37 g/mol
LogP2.36
Rot. Bonds3

About 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one

3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one (PubChem CID 97018005) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
PubChem CID97018005
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
SMILESCC[C@@H]1c2ccccc2CCN1C(=O)CN1CCCOC1=O
InChIInChI=1S/C17H22N2O3/c1-2-15-14-7-4-3-6-13(14)8-10-19(15)16(20)12-18-9-5-11-22-17(18)21/h3-4,6-7,15H,2,5,8-12H2,1H3/t15-/m1/s1
InChIKeyOJLIORUJPVADIJ-OAHLLOKOSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one with MolForge

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Related Compounds

3-[2-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
CID 97018007
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 86798429
1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone
CID 70960062
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
CID 95967541
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 102418176

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one (CID 97018005) is 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one is CC[C@@H]1c2ccccc2CCN1C(=O)CN1CCCOC1=O.
What is the InChIKey of 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one?
The InChIKey is OJLIORUJPVADIJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-15-14-7-4-3-6-13(14)8-10-19(15)16(20)12-18-9-5-11-22-17(18)21/h3-4,6-7,15H,2,5,8-12H2,1H3/t15-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one?
3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 97018005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).