2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one

C17H22N2O2 — CID 104501276

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(CN1CCc2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O2/c20-16(18-10-5-1-2-6-11-18)13-19-12-9-14-7-3-4-8-15(14)17(19)21/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyXBFJAMBBJCHFFP-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.09
Rot. Bonds2

About 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104501276) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104501276
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(CN1CCc2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O2/c20-16(18-10-5-1-2-6-11-18)13-19-12-9-14-7-3-4-8-15(14)17(19)21/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyXBFJAMBBJCHFFP-UHFFFAOYSA-N
XLogP2.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
CID 58073619
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2,2-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-2λ6,3-benzothiazin-4-one
CID 51100936
N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 104501238
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 104550776
1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119355060
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 114144842
2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 128983117

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one (CID 104501276) is 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one is O=C(CN1CCc2ccccc2C1=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is XBFJAMBBJCHFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-16(18-10-5-1-2-6-11-18)13-19-12-9-14-7-3-4-8-15(14)17(19)21/h3-4,7-8H,1-2,5-6,9-13H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 286.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104501276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).