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

C27H27FN2O4 — CID 118353195

IUPAC2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C27H27FN2O4/c1-2-34-25-11-8-19(15-26(31)32)14-22(25)20-9-10-24(28)21-12-13-30(17-23(20)21)27(33)29-16-18-6-4-3-5-7-18/h3-11,14H,2,12-13,15-17H2,1H3,(H,29,33)(H,31,32)
InChIKeySNYZENPTMXPUOU-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.79
Rot. Bonds7

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

2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid (PubChem CID 118353195) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid
PubChem CID118353195
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C27H27FN2O4/c1-2-34-25-11-8-19(15-26(31)32)14-22(25)20-9-10-24(28)21-12-13-30(17-23(20)21)27(33)29-16-18-6-4-3-5-7-18/h3-11,14H,2,12-13,15-17H2,1H3,(H,29,33)(H,31,32)
InChIKeySNYZENPTMXPUOU-UHFFFAOYSA-N
XLogP4.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid (CID 118353195) is 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid is CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1)CC2.
What is the InChIKey of 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid?
The InChIKey is SNYZENPTMXPUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-2-34-25-11-8-19(15-26(31)32)14-22(25)20-9-10-24(28)21-12-13-30(17-23(20)21)27(33)29-16-18-6-4-3-5-7-18/h3-11,14H,2,12-13,15-17H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid?
2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid is sourced from PubChem (CID 118353195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).