5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

C19H21NO2 — CID 167913292

IUPAC5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(O)Cc1ccccc1-c1cccc2c1CCNC2=O
InChIInChI=1S/C19H21NO2/c1-19(2,22)12-13-6-3-4-7-14(13)15-8-5-9-17-16(15)10-11-20-18(17)21/h3-9,22H,10-12H2,1-2H3,(H,20,21)
InChIKeyFHCFTMLVLFEVBX-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.95
Rot. Bonds3

About 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 167913292) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID167913292
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(O)Cc1ccccc1-c1cccc2c1CCNC2=O
InChIInChI=1S/C19H21NO2/c1-19(2,22)12-13-6-3-4-7-14(13)15-8-5-9-17-16(15)10-11-20-18(17)21/h3-9,22H,10-12H2,1-2H3,(H,20,21)
InChIKeyFHCFTMLVLFEVBX-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-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-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 167913292) is 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(O)Cc1ccccc1-c1cccc2c1CCNC2=O.
What is the InChIKey of 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FHCFTMLVLFEVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(2,22)12-13-6-3-4-7-14(13)15-8-5-9-17-16(15)10-11-20-18(17)21/h3-9,22H,10-12H2,1-2H3,(H,20,21).
What are the key properties of 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 295.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 167913292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).