[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate

C18H16FNO3 — CID 2627939

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c19-16-7-5-14(6-8-16)18(22)23-12-17(21)20-10-9-13-3-1-2-4-15(13)11-20/h1-8H,9-12H2
InChIKeyMFAGFMGELDBLAI-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.57
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate (PubChem CID 2627939) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate
PubChem CID2627939
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c19-16-7-5-14(6-8-16)18(22)23-12-17(21)20-10-9-13-3-1-2-4-15(13)11-20/h1-8H,9-12H2
InChIKeyMFAGFMGELDBLAI-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate (CID 2627939) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate is O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is MFAGFMGELDBLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-16-7-5-14(6-8-16)18(22)23-12-17(21)20-10-9-13-3-1-2-4-15(13)11-20/h1-8H,9-12H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 313.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate is sourced from PubChem (CID 2627939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).