2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid

C25H23FN2O4 — CID 66653782

IUPAC2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H23FN2O4/c26-19-10-11-22(32-16-23(29)30)21(14-19)24-20-9-5-4-8-18(20)12-13-28(24)25(31)27-15-17-6-2-1-3-7-17/h1-11,14,24H,12-13,15-16H2,(H,27,31)(H,29,30)
InChIKeyNSRZYAVWZXYILM-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid

2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (PubChem CID 66653782) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
PubChem CID66653782
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H23FN2O4/c26-19-10-11-22(32-16-23(29)30)21(14-19)24-20-9-5-4-8-18(20)12-13-28(24)25(31)27-15-17-6-2-1-3-7-17/h1-11,14,24H,12-13,15-16H2,(H,27,31)(H,29,30)
InChIKeyNSRZYAVWZXYILM-UHFFFAOYSA-N
XLogP4.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (CID 66653782) is 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1.
What is the InChIKey of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is NSRZYAVWZXYILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c26-19-10-11-22(32-16-23(29)30)21(14-19)24-20-9-5-4-8-18(20)12-13-28(24)25(31)27-15-17-6-2-1-3-7-17/h1-11,14,24H,12-13,15-16H2,(H,27,31)(H,29,30).
What are the key properties of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 434.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 66653782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).