7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one

C16H19NO2 — CID 54339447

IUPAC7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one
SMILESCC(O)CCCC=Cc1ccc2cc(=O)[nH]cc2c1
InChIInChI=1S/C16H19NO2/c1-12(18)5-3-2-4-6-13-7-8-14-10-16(19)17-11-15(14)9-13/h4,6-12,18H,2-3,5H2,1H3,(H,17,19)
InChIKeyTXWVPUHTXBTKJV-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.09
Rot. Bonds5

About 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one

7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one (PubChem CID 54339447) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one
PubChem CID54339447
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one
SMILESCC(O)CCCC=Cc1ccc2cc(=O)[nH]cc2c1
InChIInChI=1S/C16H19NO2/c1-12(18)5-3-2-4-6-13-7-8-14-10-16(19)17-11-15(14)9-13/h4,6-12,18H,2-3,5H2,1H3,(H,17,19)
InChIKeyTXWVPUHTXBTKJV-UHFFFAOYSA-N
XLogP3.09
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one?
The IUPAC name of 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one (CID 54339447) is 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one?
The canonical SMILES for 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one is CC(O)CCCC=Cc1ccc2cc(=O)[nH]cc2c1.
What is the InChIKey of 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one?
The InChIKey is TXWVPUHTXBTKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12(18)5-3-2-4-6-13-7-8-14-10-16(19)17-11-15(14)9-13/h4,6-12,18H,2-3,5H2,1H3,(H,17,19).
What are the key properties of 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one?
7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one has a molecular weight of 257.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-hydroxyhept-1-enyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 54339447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).