2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid

C27H26FNO4 — CID 71611129

IUPAC2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C27H26FNO4/c1-33-25-11-7-19(16-27(31)32)15-22(25)20-9-10-24(28)23-17-29(14-13-21(20)23)26(30)12-8-18-5-3-2-4-6-18/h2-7,9-11,15H,8,12-14,16-17H2,1H3,(H,31,32)
InChIKeyKUBBPUXXSQSQTI-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.65
Rot. Bonds7

About 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid

2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611129) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611129
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C27H26FNO4/c1-33-25-11-7-19(16-27(31)32)15-22(25)20-9-10-24(28)23-17-29(14-13-21(20)23)26(30)12-8-18-5-3-2-4-6-18/h2-7,9-11,15H,8,12-14,16-17H2,1H3,(H,31,32)
InChIKeyKUBBPUXXSQSQTI-UHFFFAOYSA-N
XLogP4.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid 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

Am-211
CID 44158492
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
1-(4-Methoxynaphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16227018
{11-[2-(4-Benzyl-piperidin-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 9937936
2-Diphenylacetyl-5-(4-methoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10368357
2-Diphenylacetyl-5-(4-methoxy-phenyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10435148
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-(2-hydroxypropan-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 44158942
2-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-5''-(carboxymethyl)-2''-methoxybiphenyl-4-carboxylic acid
CID 44159058
2-[3-[2-[[Ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159411
{2'-[(Benzyloxycarbonyl-methyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159529
{2'-[(Benzyloxycarbonyl-ethyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159530
AM-156 free acid
CID 44159646

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid (CID 71611129) is 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCc1ccccc1)C2.
What is the InChIKey of 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is KUBBPUXXSQSQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-33-25-11-7-19(16-27(31)32)15-22(25)20-9-10-24(28)23-17-29(14-13-21(20)23)26(30)12-8-18-5-3-2-4-6-18/h2-7,9-11,15H,8,12-14,16-17H2,1H3,(H,31,32).
What are the key properties of 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 447.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).