2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C26H25FN2O4 — CID 56597285

IUPAC2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)NCCc1ccccc1
InChIInChI=1S/C26H25FN2O4/c27-20-10-11-23(33-17-24(30)31)22(16-20)25-21-9-5-4-8-19(21)13-15-29(25)26(32)28-14-12-18-6-2-1-3-7-18/h1-11,16,25H,12-15,17H2,(H,28,32)(H,30,31)
InChIKeyOHSLMRWFNQANSX-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.19
Rot. Bonds7

About 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 56597285) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID56597285
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)NCCc1ccccc1
InChIInChI=1S/C26H25FN2O4/c27-20-10-11-23(33-17-24(30)31)22(16-20)25-21-9-5-4-8-19(21)13-15-29(25)26(32)28-14-12-18-6-2-1-3-7-18/h1-11,16,25H,12-15,17H2,(H,28,32)(H,30,31)
InChIKeyOHSLMRWFNQANSX-UHFFFAOYSA-N
XLogP4.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 56597285) is 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is OHSLMRWFNQANSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c27-20-10-11-23(33-17-24(30)31)22(16-20)25-21-9-5-4-8-19(21)13-15-29(25)26(32)28-14-12-18-6-2-1-3-7-18/h1-11,16,25H,12-15,17H2,(H,28,32)(H,30,31).
What are the key properties of 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 448.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 56597285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).