[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate

C20H19F2NO5 — CID 8807770

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C20H19F2NO5/c1-26-17-7-12-3-4-23(10-14(12)8-18(17)27-2)19(24)11-28-20(25)13-5-15(21)9-16(22)6-13/h5-9H,3-4,10-11H2,1-2H3
InChIKeyTUTCHQMVFYMALB-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.72
Rot. Bonds5

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 8807770) 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] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID8807770
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] 3,5-difluorobenzoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C20H19F2NO5/c1-26-17-7-12-3-4-23(10-14(12)8-18(17)27-2)19(24)11-28-20(25)13-5-15(21)9-16(22)6-13/h5-9H,3-4,10-11H2,1-2H3
InChIKeyTUTCHQMVFYMALB-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] 3,5-difluorobenzoate with MolForge

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Related Compounds

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
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] 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] 5-sulfamoylthiophene-3-carboxylate
CID 24531126
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
[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] 2-amino-3-chlorobenzoate
CID 24531285
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55472409
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 46607972

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate (CID 8807770) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc(F)cc(F)c1)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is TUTCHQMVFYMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO5/c1-26-17-7-12-3-4-23(10-14(12)8-18(17)27-2)19(24)11-28-20(25)13-5-15(21)9-16(22)6-13/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-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] 3,5-difluorobenzoate is sourced from PubChem (CID 8807770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).