1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one

C20H23NO — CID 25229452

IUPAC1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one
SMILESCCCC(=O)CC1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C20H23NO/c1-2-8-18(22)15-20-19-12-7-6-9-16(19)13-14-21(20)17-10-4-3-5-11-17/h3-7,9-12,20H,2,8,13-15H2,1H3
InChIKeyHCWJABGGQZGNDJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.55
Rot. Bonds5

About 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one

1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one (PubChem CID 25229452) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one.

Molecular Properties

Compound Name1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one
PubChem CID25229452
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one
SMILESCCCC(=O)CC1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C20H23NO/c1-2-8-18(22)15-20-19-12-7-6-9-16(19)13-14-21(20)17-10-4-3-5-11-17/h3-7,9-12,20H,2,8,13-15H2,1H3
InChIKeyHCWJABGGQZGNDJ-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-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 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one?
The IUPAC name of 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one (CID 25229452) is 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one.
What is the SMILES notation for 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one?
The canonical SMILES for 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one is CCCC(=O)CC1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one?
The InChIKey is HCWJABGGQZGNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-2-8-18(22)15-20-19-12-7-6-9-16(19)13-14-21(20)17-10-4-3-5-11-17/h3-7,9-12,20H,2,8,13-15H2,1H3.
What are the key properties of 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one?
1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one has a molecular weight of 293.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)pentan-2-one is sourced from PubChem (CID 25229452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).