2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

C27H26F2N2O3 — CID 68881738

IUPAC2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)C(C=Cc1cccc(F)c1F)N(C(C(N)=O)c1ccccc1)CC2
InChIInChI=1S/C27H26F2N2O3/c1-33-23-15-19-13-14-31(26(27(30)32)18-7-4-3-5-8-18)22(20(19)16-24(23)34-2)12-11-17-9-6-10-21(28)25(17)29/h3-12,15-16,22,26H,13-14H2,1-2H3,(H2,30,32)
InChIKeyLTIIUGRKQNGNNI-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.82
Rot. Bonds7

About 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 68881738) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
PubChem CID68881738
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)C(C=Cc1cccc(F)c1F)N(C(C(N)=O)c1ccccc1)CC2
InChIInChI=1S/C27H26F2N2O3/c1-33-23-15-19-13-14-31(26(27(30)32)18-7-4-3-5-8-18)22(20(19)16-24(23)34-2)12-11-17-9-6-10-21(28)25(17)29/h3-12,15-16,22,26H,13-14H2,1-2H3,(H2,30,32)
InChIKeyLTIIUGRKQNGNNI-UHFFFAOYSA-N
XLogP4.82
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11397561
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,4-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11179189
(2R)-2-[(1S)-1-[2-(2,4-dichlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11191227
2-[(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881469
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11201629
2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68882249
(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11351762
1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 22643378
(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11420825
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
CID 71663113
2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881310
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 58689836

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The IUPAC name of 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 68881738) is 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The canonical SMILES for 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is COc1cc2c(cc1OC)C(C=Cc1cccc(F)c1F)N(C(C(N)=O)c1ccccc1)CC2.
What is the InChIKey of 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The InChIKey is LTIIUGRKQNGNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-33-23-15-19-13-14-31(26(27(30)32)18-7-4-3-5-8-18)22(20(19)16-24(23)34-2)12-11-17-9-6-10-21(28)25(17)29/h3-12,15-16,22,26H,13-14H2,1-2H3,(H2,30,32).
What are the key properties of 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 464.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 68881738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).