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

C25H22ClFN2O4 — CID 87091715

IUPAC2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)N(Cl)Cc1ccccc1
InChIInChI=1S/C25H22ClFN2O4/c26-29(15-17-6-2-1-3-7-17)25(32)28-13-12-18-8-4-5-9-20(18)24(28)21-14-19(27)10-11-22(21)33-16-23(30)31/h1-11,14,24H,12-13,15-16H2,(H,30,31)
InChIKeyOUBJOUNBLFTIFX-UHFFFAOYSA-N
MW468.91 g/mol
LogP5.01
Rot. Bonds6

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

2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (PubChem CID 87091715) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
PubChem CID87091715
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)N(Cl)Cc1ccccc1
InChIInChI=1S/C25H22ClFN2O4/c26-29(15-17-6-2-1-3-7-17)25(32)28-13-12-18-8-4-5-9-20(18)24(28)21-14-19(27)10-11-22(21)33-16-23(30)31/h1-11,14,24H,12-13,15-16H2,(H,30,31)
InChIKeyOUBJOUNBLFTIFX-UHFFFAOYSA-N
XLogP5.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (CID 87091715) is 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)N(Cl)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is OUBJOUNBLFTIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c26-29(15-17-6-2-1-3-7-17)25(32)28-13-12-18-8-4-5-9-20(18)24(28)21-14-19(27)10-11-22(21)33-16-23(30)31/h1-11,14,24H,12-13,15-16H2,(H,30,31).
What are the key properties of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 468.91 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 87091715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).