3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one

C18H17ClN2O — CID 163596536

IUPAC3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
SMILESCC(C)(N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-18(2,20)15-11-12-7-6-10-14(19)16(12)17(22)21(15)13-8-4-3-5-9-13/h3-11H,20H2,1-2H3
InChIKeyGTXOPIBCSJIUJL-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.84
Rot. Bonds2

About 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one

3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 163596536) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
PubChem CID163596536
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
SMILESCC(C)(N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-18(2,20)15-11-12-7-6-10-14(19)16(12)17(22)21(15)13-8-4-3-5-9-13/h3-11H,20H2,1-2H3
InChIKeyGTXOPIBCSJIUJL-UHFFFAOYSA-N
XLogP3.84
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-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

Related Compounds

3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
CID 144717299
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
CID 144543957
8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one
CID 71291782
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
CID 144810828
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;2-fluoro-7H-purin-6-amine
CID 144620561
N'-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-2-(methanesulfonamido)propanimidamide
CID 123579042

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one (CID 163596536) is 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one is CC(C)(N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is GTXOPIBCSJIUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-18(2,20)15-11-12-7-6-10-14(19)16(12)17(22)21(15)13-8-4-3-5-9-13/h3-11H,20H2,1-2H3.
What are the key properties of 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one?
3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 312.80 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 163596536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).