[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate

C19H17F2NO3 — CID 7725666

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17F2NO3/c1-12(25-19(24)17-15(20)7-4-8-16(17)21)18(23)22-10-9-13-5-2-3-6-14(13)11-22/h2-8,12H,9-11H2,1H3/t12-/m1/s1
InChIKeyGCNFASQLASKMFS-GFCCVEGCSA-N
MW345.35 g/mol
LogP3.10
Rot. Bonds3

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate (PubChem CID 7725666) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate
PubChem CID7725666
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17F2NO3/c1-12(25-19(24)17-15(20)7-4-8-16(17)21)18(23)22-10-9-13-5-2-3-6-14(13)11-22/h2-8,12H,9-11H2,1H3/t12-/m1/s1
InChIKeyGCNFASQLASKMFS-GFCCVEGCSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate (CID 7725666) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate is C[C@@H](OC(=O)c1c(F)cccc1F)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The InChIKey is GCNFASQLASKMFS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-12(25-19(24)17-15(20)7-4-8-16(17)21)18(23)22-10-9-13-5-2-3-6-14(13)11-22/h2-8,12H,9-11H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate has a molecular weight of 345.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate is sourced from PubChem (CID 7725666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).