2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one

C17H15ClFNO3 — CID 175867188

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(O)c2c(c1)CCN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H15ClFNO3/c1-23-12-7-11-4-5-20(17(22)16(11)15(21)8-12)9-10-2-3-14(19)13(18)6-10/h2-3,6-8,21H,4-5,9H2,1H3
InChIKeyHUXZLDBDVOQRKP-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.39
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one

2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 175867188) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID175867188
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(O)c2c(c1)CCN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H15ClFNO3/c1-23-12-7-11-4-5-20(17(22)16(11)15(21)8-12)9-10-2-3-14(19)13(18)6-10/h2-3,6-8,21H,4-5,9H2,1H3
InChIKeyHUXZLDBDVOQRKP-UHFFFAOYSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-8-methoxy-6-methyl-3,4-dihydro-2,6-naphthyridine-1,7-dione
CID 69060305
6-[(3-chloro-4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylic acid
CID 69063385
2-[(4-chlorophenyl)methyl]-5-methoxy-7-methyl-3H-isoindol-1-one
CID 70315451
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692389
2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one
CID 144518868
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione
CID 79516488
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione
CID 54685910
2-(2-aminoethyl)-6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 54720506
6-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(dimethylcarbamoyl)phenyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 69060978
5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344745
tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate
CID 66997265
2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
CID 71455940

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one (CID 175867188) is 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one is COc1cc(O)c2c(c1)CCN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is HUXZLDBDVOQRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-23-12-7-11-4-5-20(17(22)16(11)15(21)8-12)9-10-2-3-14(19)13(18)6-10/h2-3,6-8,21H,4-5,9H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 335.76 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175867188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).