7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one

C17H23NO2 — CID 82984569

IUPAC7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCC(CCC)C(=O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H23NO2/c1-3-5-13(6-4-2)16(19)14-8-7-12-9-10-18-17(20)15(12)11-14/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyFKUDJKLTPJCVDE-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.37
Rot. Bonds6

About 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one

7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 82984569) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID82984569
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCC(CCC)C(=O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H23NO2/c1-3-5-13(6-4-2)16(19)14-8-7-12-9-10-18-17(20)15(12)11-14/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyFKUDJKLTPJCVDE-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 82984569) is 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one is CCCC(CCC)C(=O)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FKUDJKLTPJCVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-5-13(6-4-2)16(19)14-8-7-12-9-10-18-17(20)15(12)11-14/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,20).
What are the key properties of 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 82984569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).