5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one

C18H15F2NO2 — CID 73058322

IUPAC5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cc3c(F)cc(F)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15F2NO2/c1-18(2,23)11-5-3-10(4-6-11)16-9-13-14(17(22)21-16)7-12(19)8-15(13)20/h3-9,23H,1-2H3,(H,21,22)
InChIKeyMNEHIBPNSYDTDC-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.70
Rot. Bonds2

About 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one

5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one (PubChem CID 73058322) has the molecular formula C18H15F2NO2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
PubChem CID73058322
Molecular FormulaC18H15F2NO2
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cc3c(F)cc(F)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15F2NO2/c1-18(2,23)11-5-3-10(4-6-11)16-9-13-14(17(22)21-16)7-12(19)8-15(13)20/h3-9,23H,1-2H3,(H,21,22)
InChIKeyMNEHIBPNSYDTDC-UHFFFAOYSA-N
XLogP3.70
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one (CID 73058322) is 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one is CC(C)(O)c1ccc(-c2cc3c(F)cc(F)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is MNEHIBPNSYDTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO2/c1-18(2,23)11-5-3-10(4-6-11)16-9-13-14(17(22)21-16)7-12(19)8-15(13)20/h3-9,23H,1-2H3,(H,21,22).
What are the key properties of 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 315.32 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 73058322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).