1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid

C22H20FNO4 — CID 89499397

IUPAC1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cc2ncc(C(=O)O)c3ccccc23)c(F)c1
InChIInChI=1S/C22H20FNO4/c1-22(2,3)28-21(27)14-9-8-13(18(23)10-14)11-19-16-7-5-4-6-15(16)17(12-24-19)20(25)26/h4-10,12H,11H2,1-3H3,(H,25,26)
InChIKeyGEKJZTKLHOLPHJ-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.62
Rot. Bonds4

About 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid

1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid (PubChem CID 89499397) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid
PubChem CID89499397
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cc2ncc(C(=O)O)c3ccccc23)c(F)c1
InChIInChI=1S/C22H20FNO4/c1-22(2,3)28-21(27)14-9-8-13(18(23)10-14)11-19-16-7-5-4-6-15(16)17(12-24-19)20(25)26/h4-10,12H,11H2,1-3H3,(H,25,26)
InChIKeyGEKJZTKLHOLPHJ-UHFFFAOYSA-N
XLogP4.62
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid (CID 89499397) is 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid is CC(C)(C)OC(=O)c1ccc(Cc2ncc(C(=O)O)c3ccccc23)c(F)c1.
What is the InChIKey of 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is GEKJZTKLHOLPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-22(2,3)28-21(27)14-9-8-13(18(23)10-14)11-19-16-7-5-4-6-15(16)17(12-24-19)20(25)26/h4-10,12H,11H2,1-3H3,(H,25,26).
What are the key properties of 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid?
1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 381.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 89499397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).