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

C25H17F2NO — CID 10317914

IUPAC2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one
SMILESO=c1cc2ccc(C#CCc3ccccc3)cc2cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H17F2NO/c26-23-12-10-20(14-24(23)27)16-28-17-22-13-19(9-11-21(22)15-25(28)29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2
InChIKeyDYJNCLHUPUMYEC-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.92
Rot. Bonds3

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

2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one (PubChem CID 10317914) has the molecular formula C25H17F2NO and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one
PubChem CID10317914
Molecular FormulaC25H17F2NO
Molecular Weight385.41 g/mol
Exact Mass385.13
IUPAC Name2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one
SMILESO=c1cc2ccc(C#CCc3ccccc3)cc2cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H17F2NO/c26-23-12-10-20(14-24(23)27)16-28-17-22-13-19(9-11-21(22)15-25(28)29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2
InChIKeyDYJNCLHUPUMYEC-UHFFFAOYSA-N
XLogP4.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.92
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-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one (CID 10317914) is 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one is O=c1cc2ccc(C#CCc3ccccc3)cc2cn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
The InChIKey is DYJNCLHUPUMYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2NO/c26-23-12-10-20(14-24(23)27)16-28-17-22-13-19(9-11-21(22)15-25(28)29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one?
2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one has a molecular weight of 385.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-7-(3-phenylprop-1-ynyl)isoquinolin-3-one is sourced from PubChem (CID 10317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).