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

C16H19NO2 — CID 19352590

IUPAC7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one
SMILESCC(O)CCC/C=C/c1ccc2cc(=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)/b6-4+
InChIKeyTXWVPUHTXBTKJV-GQCTYLIASA-N
MW257.33 g/mol
LogP3.09
Rot. Bonds5

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

7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one (PubChem CID 19352590) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one
PubChem CID19352590
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one
SMILESCC(O)CCC/C=C/c1ccc2cc(=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)/b6-4+
InChIKeyTXWVPUHTXBTKJV-GQCTYLIASA-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-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one?
The IUPAC name of 7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one (CID 19352590) is 7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one.
What is the SMILES notation for 7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one?
The canonical SMILES for 7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one is CC(O)CCC/C=C/c1ccc2cc(=O)[nH]cc2c1.
What is the InChIKey of 7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one?
The InChIKey is TXWVPUHTXBTKJV-GQCTYLIASA-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)/b6-4+.
What are the key properties of 7-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one?
7-[(E)-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-[(E)-6-hydroxyhept-1-enyl]-2H-isoquinolin-3-one is sourced from PubChem (CID 19352590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).