methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate

C20H18F2N2O4 — CID 90024084

IUPACmethyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(CN(C)C)c2cc(Oc3cc(F)cc(F)c3)ccc2c1O
InChIInChI=1S/C20H18F2N2O4/c1-24(2)10-17-16-9-13(28-14-7-11(21)6-12(22)8-14)4-5-15(16)19(25)18(23-17)20(26)27-3/h4-9,25H,10H2,1-3H3
InChIKeyDESPXOXQOOFHGU-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.86
Rot. Bonds5

About methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate

methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 90024084) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
PubChem CID90024084
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Namemethyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(CN(C)C)c2cc(Oc3cc(F)cc(F)c3)ccc2c1O
InChIInChI=1S/C20H18F2N2O4/c1-24(2)10-17-16-9-13(28-14-7-11(21)6-12(22)8-14)4-5-15(16)19(25)18(23-17)20(26)27-3/h4-9,25H,10H2,1-3H3
InChIKeyDESPXOXQOOFHGU-UHFFFAOYSA-N
XLogP3.86
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate 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

acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate
CID 161041099
methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate
CID 145356405
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate
CID 118178552
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
CID 155032321
methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate
CID 118181185
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712881
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353454
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate (CID 90024084) is methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate is COC(=O)c1nc(CN(C)C)c2cc(Oc3cc(F)cc(F)c3)ccc2c1O.
What is the InChIKey of methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is DESPXOXQOOFHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-24(2)10-17-16-9-13(28-14-7-11(21)6-12(22)8-14)4-5-15(16)19(25)18(23-17)20(26)27-3/h4-9,25H,10H2,1-3H3.
What are the key properties of methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate?
methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 90024084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).