3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

C20H21F2NO2 — CID 160552192

IUPAC3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCc1ccc(F)c(N2CCc3c(cc(C)c(CCC(=O)O)c3F)C2)c1
InChIInChI=1S/C20H21F2NO2/c1-12-3-5-17(21)18(9-12)23-8-7-16-14(11-23)10-13(2)15(20(16)22)4-6-19(24)25/h3,5,9-10H,4,6-8,11H2,1-2H3,(H,24,25)
InChIKeyQYFLEALTRGRQET-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.16
Rot. Bonds4

About 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (PubChem CID 160552192) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
PubChem CID160552192
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCc1ccc(F)c(N2CCc3c(cc(C)c(CCC(=O)O)c3F)C2)c1
InChIInChI=1S/C20H21F2NO2/c1-12-3-5-17(21)18(9-12)23-8-7-16-14(11-23)10-13(2)15(20(16)22)4-6-19(24)25/h3,5,9-10H,4,6-8,11H2,1-2H3,(H,24,25)
InChIKeyQYFLEALTRGRQET-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
4-(4-methyl-2-morpholin-4-ylphenyl)butanoic acid
CID 117108460
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
2-(2-fluoro-5-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 43370222
2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 139398489
1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974111
5-[[1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid
CID 122107817
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 145408146
3-(2-fluoro-6-hydroxy-3-methylphenyl)propanoic acid
CID 84668059
7-(2-fluoro-3-methylphenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylic acid
CID 139320924
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (CID 160552192) is 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is Cc1ccc(F)c(N2CCc3c(cc(C)c(CCC(=O)O)c3F)C2)c1.
What is the InChIKey of 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The InChIKey is QYFLEALTRGRQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-12-3-5-17(21)18(9-12)23-8-7-16-14(11-23)10-13(2)15(20(16)22)4-6-19(24)25/h3,5,9-10H,4,6-8,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid has a molecular weight of 345.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is sourced from PubChem (CID 160552192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).