1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one

C19H20ClNO3 — CID 58438188

IUPAC1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)NC(=O)C2
InChIInChI=1S/C19H20ClNO3/c1-11(2)24-17-10-15-13(8-16(17)23-3)9-18(22)21-19(15)12-4-6-14(20)7-5-12/h4-8,10-11,19H,9H2,1-3H3,(H,21,22)/i3D3
InChIKeyDQUQYOGFVHTURI-HPRDVNIFSA-N
MW348.84 g/mol
LogP3.90
Rot. Bonds5

About 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one

1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 58438188) has the molecular formula C19H20ClNO3 and a molecular weight of 348.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID58438188
Molecular FormulaC19H20ClNO3
Molecular Weight348.84 g/mol
Exact Mass348.13
IUPAC Name1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)NC(=O)C2
InChIInChI=1S/C19H20ClNO3/c1-11(2)24-17-10-15-13(8-16(17)23-3)9-18(22)21-19(15)12-4-6-14(20)7-5-12/h4-8,10-11,19H,9H2,1-3H3,(H,21,22)/i3D3
InChIKeyDQUQYOGFVHTURI-HPRDVNIFSA-N
XLogP3.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-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-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
CID 11465752
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[3-(piperidin-1-yl)propyl]benzamide
CID 11213445
N-[(1-cyclohexylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11226153
N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11455413
N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11752478
N-(1-cyclohexylpiperidin-4-yl)-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11785424
N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2102398
1-(2-bromophenyl)-6,7-dimethoxy-1,4-dihydro-3(2H)-isoquinolinone
CID 3848893
1,2-bis(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3(2H)-one
CID 3333234
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 53262603
2-[4-[(4-aminocyclohexyl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438092
N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
CID 58438175

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one (CID 58438188) is 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one is [2H]C([2H])([2H])Oc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)NC(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is DQUQYOGFVHTURI-HPRDVNIFSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-11(2)24-17-10-15-13(8-16(17)23-3)9-18(22)21-19(15)12-4-6-14(20)7-5-12/h4-8,10-11,19H,9H2,1-3H3,(H,21,22)/i3D3.
What are the key properties of 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 348.84 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-7-propan-2-yloxy-6-(trideuteriomethoxy)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 58438188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).