N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide

C28H29FN2O5 — CID 2152171

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
SMILESCOc1ccc(CCNC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)cc1OC
InChIInChI=1S/C28H29FN2O5/c1-34-25-11-10-19(16-26(25)35-2)12-14-30-27(32)18-36-24-9-5-7-22-21(24)13-15-31(28(22)33)17-20-6-3-4-8-23(20)29/h3-11,16H,12-15,17-18H2,1-2H3,(H,30,32)
InChIKeySPTARSHDNPNDJP-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.78
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (PubChem CID 2152171) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
PubChem CID2152171
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
SMILESCOc1ccc(CCNC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)cc1OC
InChIInChI=1S/C28H29FN2O5/c1-34-25-11-10-19(16-26(25)35-2)12-14-30-27(32)18-36-24-9-5-7-22-21(24)13-15-31(28(22)33)17-20-6-3-4-8-23(20)29/h3-11,16H,12-15,17-18H2,1-2H3,(H,30,32)
InChIKeySPTARSHDNPNDJP-UHFFFAOYSA-N
XLogP3.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]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

N-cyclohexyl-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152155
N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152164
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(2-fluorophenoxy)acetamide
CID 48586236
N-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112993325
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997641
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-fluorophenoxy)acetyl]azetidine-3-carboxamide
CID 90512454
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 109020704
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (CID 2152171) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is COc1ccc(CCNC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The InChIKey is SPTARSHDNPNDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-34-25-11-10-19(16-26(25)35-2)12-14-30-27(32)18-36-24-9-5-7-22-21(24)13-15-31(28(22)33)17-20-6-3-4-8-23(20)29/h3-11,16H,12-15,17-18H2,1-2H3,(H,30,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide has a molecular weight of 492.55 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is sourced from PubChem (CID 2152171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).