2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide

C25H25FN2O6 — CID 51043423

IUPAC2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccccc3F)co1)CC2
InChIInChI=1S/C25H25FN2O6/c1-31-22-9-16-7-8-28(12-17(16)10-23(22)32-2)13-18-11-21(29)24(14-33-18)34-15-25(30)27-20-6-4-3-5-19(20)26/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3,(H,27,30)
InChIKeyUWIPTTHVMDXIOD-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.37
Rot. Bonds8

About 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide

2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide (PubChem CID 51043423) has the molecular formula C25H25FN2O6 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide
PubChem CID51043423
Molecular FormulaC25H25FN2O6
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccccc3F)co1)CC2
InChIInChI=1S/C25H25FN2O6/c1-31-22-9-16-7-8-28(12-17(16)10-23(22)32-2)13-18-11-21(29)24(14-33-18)34-15-25(30)27-20-6-4-3-5-19(20)26/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3,(H,27,30)
InChIKeyUWIPTTHVMDXIOD-UHFFFAOYSA-N
XLogP3.37
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide 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

2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51052335
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
CID 51052315
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
CID 71709723
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 7292993
N-cyclohexyl-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7292933
N-(2,5-dimethoxyphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51053797
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 16802988
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
CID 7292922
2-[6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2,3-dimethylphenyl)acetamide
CID 7178285

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide (CID 51043423) is 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide is COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccccc3F)co1)CC2.
What is the InChIKey of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide?
The InChIKey is UWIPTTHVMDXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6/c1-31-22-9-16-7-8-28(12-17(16)10-23(22)32-2)13-18-11-21(29)24(14-33-18)34-15-25(30)27-20-6-4-3-5-19(20)26/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3,(H,27,30).
What are the key properties of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide?
2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide has a molecular weight of 468.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 51043423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).