2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one

C25H18FNO — CID 10067536

IUPAC2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one
SMILESO=c1cc2ccc(C#CCc3ccccc3)cc2cn1Cc1ccc(F)cc1
InChIInChI=1S/C25H18FNO/c26-24-13-10-21(11-14-24)17-27-18-23-15-20(9-12-22(23)16-25(27)28)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-16,18H,7,17H2
InChIKeyVPEOAOCYXOVVTH-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.78
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one

2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one (PubChem CID 10067536) has the molecular formula C25H18FNO and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one
PubChem CID10067536
Molecular FormulaC25H18FNO
Molecular Weight367.42 g/mol
Exact Mass367.14
IUPAC Name2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one
SMILESO=c1cc2ccc(C#CCc3ccccc3)cc2cn1Cc1ccc(F)cc1
InChIInChI=1S/C25H18FNO/c26-24-13-10-21(11-14-24)17-27-18-23-15-20(9-12-22(23)16-25(27)28)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-16,18H,7,17H2
InChIKeyVPEOAOCYXOVVTH-UHFFFAOYSA-N
XLogP4.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one (CID 10067536) is 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one is O=c1cc2ccc(C#CCc3ccccc3)cc2cn1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
The InChIKey is VPEOAOCYXOVVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO/c26-24-13-10-21(11-14-24)17-27-18-23-15-20(9-12-22(23)16-25(27)28)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-16,18H,7,17H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one has a molecular weight of 367.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one is sourced from PubChem (CID 10067536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).