[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate

C20H19F2NO5 — CID 9490767

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C20H19F2NO5/c1-26-17-8-12-5-6-23(10-14(12)9-18(17)27-2)19(24)11-28-20(25)13-3-4-15(21)16(22)7-13/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeyDWAZHEBOGYVADM-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.72
Rot. Bonds5

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 9490767) has the molecular formula C20H19F2NO5 and a molecular weight of 391.37 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID9490767
Molecular FormulaC20H19F2NO5
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C20H19F2NO5/c1-26-17-8-12-5-6-23(10-14(12)9-18(17)27-2)19(24)11-28-20(25)13-3-4-15(21)16(22)7-13/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeyDWAZHEBOGYVADM-UHFFFAOYSA-N
XLogP2.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate with MolForge

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Related Compounds

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581682
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55402740
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531285
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531126
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate (CID 9490767) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(F)c(F)c1)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is DWAZHEBOGYVADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO5/c1-26-17-8-12-5-6-23(10-14(12)9-18(17)27-2)19(24)11-28-20(25)13-3-4-15(21)16(22)7-13/h3-4,7-9H,5-6,10-11H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate has a molecular weight of 391.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate is sourced from PubChem (CID 9490767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).