2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one

C19H20FNO4 — CID 166572596

IUPAC2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(CN2CCc3cc(F)c(CO)cc3C2=O)cc(OC)c1
InChIInChI=1S/C19H20FNO4/c1-24-15-5-12(6-16(9-15)25-2)10-21-4-3-13-8-18(20)14(11-22)7-17(13)19(21)23/h5-9,22H,3-4,10-11H2,1-2H3
InChIKeyLXQJBHDPTMTVFY-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.53
Rot. Bonds5

About 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one

2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166572596) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID166572596
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(CN2CCc3cc(F)c(CO)cc3C2=O)cc(OC)c1
InChIInChI=1S/C19H20FNO4/c1-24-15-5-12(6-16(9-15)25-2)10-21-4-3-13-8-18(20)14(11-22)7-17(13)19(21)23/h5-9,22H,3-4,10-11H2,1-2H3
InChIKeyLXQJBHDPTMTVFY-UHFFFAOYSA-N
XLogP2.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 175867188
6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906
2-(2-aminoethyl)-7-ethyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 82279753
5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 82055324
1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
CID 59216387
7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one
CID 166572567
1-[(3-amino-5-methoxyphenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 81150887
7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 105403399
2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 13327027
2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787950
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162758055

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one (CID 166572596) is 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(CN2CCc3cc(F)c(CO)cc3C2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is LXQJBHDPTMTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-24-15-5-12(6-16(9-15)25-2)10-21-4-3-13-8-18(20)14(11-22)7-17(13)19(21)23/h5-9,22H,3-4,10-11H2,1-2H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 345.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).