2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid

C26H26FNO4 — CID 58689836

IUPAC2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(F)cc1)N(C(C(=O)O)c1ccccc1)CC2
InChIInChI=1S/C26H26FNO4/c1-31-23-15-19-12-13-28(25(26(29)30)18-6-4-3-5-7-18)22(21(19)16-24(23)32-2)14-17-8-10-20(27)11-9-17/h3-11,15-16,22,25H,12-14H2,1-2H3,(H,29,30)
InChIKeyXDWMQDCRQDMWPV-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.81
Rot. Bonds7

About 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid

2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid (PubChem CID 58689836) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
PubChem CID58689836
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(F)cc1)N(C(C(=O)O)c1ccccc1)CC2
InChIInChI=1S/C26H26FNO4/c1-31-23-15-19-12-13-28(25(26(29)30)18-6-4-3-5-7-18)22(21(19)16-24(23)32-2)14-17-8-10-20(27)11-9-17/h3-11,15-16,22,25H,12-14H2,1-2H3,(H,29,30)
InChIKeyXDWMQDCRQDMWPV-UHFFFAOYSA-N
XLogP4.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid with MolForge

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Related Compounds

2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid
CID 58689879
(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-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 59389629
(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11420825
benzyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 68720326
N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide
CID 10302516
2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881310
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11397561
2-[(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881469
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
CID 68782866
methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
CID 67538077
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,4-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11179189

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid (CID 58689836) is 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid is COc1cc2c(cc1OC)C(Cc1ccc(F)cc1)N(C(C(=O)O)c1ccccc1)CC2.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?
The InChIKey is XDWMQDCRQDMWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-31-23-15-19-12-13-28(25(26(29)30)18-6-4-3-5-7-18)22(21(19)16-24(23)32-2)14-17-8-10-20(27)11-9-17/h3-11,15-16,22,25H,12-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid has a molecular weight of 435.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 58689836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).