2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C13H16ClNO3 — CID 166415824

IUPAC2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(OC)c2c1CCN(C(=O)CCl)C2
InChIInChI=1S/C13H16ClNO3/c1-17-11-3-4-12(18-2)10-8-15(13(16)7-14)6-5-9(10)11/h3-4H,5-8H2,1-2H3
InChIKeyDKKXPWFOKVQHNA-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.83
Rot. Bonds3

About 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 166415824) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID166415824
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(OC)c2c1CCN(C(=O)CCl)C2
InChIInChI=1S/C13H16ClNO3/c1-17-11-3-4-12(18-2)10-8-15(13(16)7-14)6-5-9(10)11/h3-4H,5-8H2,1-2H3
InChIKeyDKKXPWFOKVQHNA-UHFFFAOYSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 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

2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 166431911
1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
CID 136545935
1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 69451748
2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167949885
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
CID 58794124
2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 166415824) is 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc(OC)c2c1CCN(C(=O)CCl)C2.
What is the InChIKey of 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DKKXPWFOKVQHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-11-3-4-12(18-2)10-8-15(13(16)7-14)6-5-9(10)11/h3-4H,5-8H2,1-2H3.
What are the key properties of 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 269.73 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 166415824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).