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

C26H24ClFN2O4 — CID 71611696

IUPAC2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1Cl)CC2
InChIInChI=1S/C26H24ClFN2O4/c1-34-24-9-6-16(13-25(31)32)12-20(24)18-7-8-23(28)19-10-11-30(15-21(18)19)26(33)29-14-17-4-2-3-5-22(17)27/h2-9,12H,10-11,13-15H2,1H3,(H,29,33)(H,31,32)
InChIKeyMLPLHAIIHRKQCV-UHFFFAOYSA-N
MW482.94 g/mol
LogP5.05
Rot. Bonds6

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

2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611696) has the molecular formula C26H24ClFN2O4 and a molecular weight of 482.94 g/mol. Its IUPAC name is 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611696
Molecular FormulaC26H24ClFN2O4
Molecular Weight482.94 g/mol
Exact Mass482.14
IUPAC Name2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1Cl)CC2
InChIInChI=1S/C26H24ClFN2O4/c1-34-24-9-6-16(13-25(31)32)12-20(24)18-7-8-23(28)19-10-11-30(15-21(18)19)26(33)29-14-17-4-2-3-5-22(17)27/h2-9,12H,10-11,13-15H2,1H3,(H,29,33)(H,31,32)
InChIKeyMLPLHAIIHRKQCV-UHFFFAOYSA-N
XLogP5.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[3-[5-fluoro-2-[(4-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611695
2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611133
2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611973
2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610876
2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 78132873
2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612599
ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
CID 126597252
2-[3-(3-chloro-4-fluorophenyl)-4-methoxyphenyl]acetic acid
CID 176513648
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 126597355
N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75502037
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611696) is 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1Cl)CC2.
What is the InChIKey of 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is MLPLHAIIHRKQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O4/c1-34-24-9-6-16(13-25(31)32)12-20(24)18-7-8-23(28)19-10-11-30(15-21(18)19)26(33)29-14-17-4-2-3-5-22(17)27/h2-9,12H,10-11,13-15H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 482.94 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).