2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile

C19H16FN3O2 — CID 133325236

IUPAC2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C19H16FN3O2/c20-16-4-2-5-17(15(16)11-21)22-8-7-14-13(12-22)3-1-6-18(14)23-9-10-25-19(23)24/h1-6H,7-10,12H2
InChIKeyBRSUQMHVFMYFFT-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.22
Rot. Bonds2

About 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile

2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile (PubChem CID 133325236) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile
PubChem CID133325236
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C19H16FN3O2/c20-16-4-2-5-17(15(16)11-21)22-8-7-14-13(12-22)3-1-6-18(14)23-9-10-25-19(23)24/h1-6H,7-10,12H2
InChIKeyBRSUQMHVFMYFFT-UHFFFAOYSA-N
XLogP3.22
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile (CID 133325236) is 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile is N#Cc1c(F)cccc1N1CCc2c(cccc2N2CCOC2=O)C1.
What is the InChIKey of 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile?
The InChIKey is BRSUQMHVFMYFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-16-4-2-5-17(15(16)11-21)22-8-7-14-13(12-22)3-1-6-18(14)23-9-10-25-19(23)24/h1-6H,7-10,12H2.
What are the key properties of 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile?
2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile has a molecular weight of 337.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile is sourced from PubChem (CID 133325236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).