methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate

C22H17FN2O4 — CID 129159111

IUPACmethyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)ccc1F
InChIInChI=1S/C22H17FN2O4/c1-28-22(27)18-8-13(2-5-19(18)23)10-25-21(26)14-3-4-16-15(9-14)12-29-20-11-24-7-6-17(16)20/h2-9,11H,10,12H2,1H3,(H,25,26)
InChIKeyCFYIFASHJDLQJS-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate

methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate (PubChem CID 129159111) has the molecular formula C22H17FN2O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate
PubChem CID129159111
Molecular FormulaC22H17FN2O4
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Namemethyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)ccc1F
InChIInChI=1S/C22H17FN2O4/c1-28-22(27)18-8-13(2-5-19(18)23)10-25-21(26)14-3-4-16-15(9-14)12-29-20-11-24-7-6-17(16)20/h2-9,11H,10,12H2,1H3,(H,25,26)
InChIKeyCFYIFASHJDLQJS-UHFFFAOYSA-N
XLogP3.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate (CID 129159111) is methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate?
The InChIKey is CFYIFASHJDLQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4/c1-28-22(27)18-8-13(2-5-19(18)23)10-25-21(26)14-3-4-16-15(9-14)12-29-20-11-24-7-6-17(16)20/h2-9,11H,10,12H2,1H3,(H,25,26).
What are the key properties of methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate?
methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate has a molecular weight of 392.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(6H-isochromeno[3,4-c]pyridine-8-carbonylamino)methyl]benzoate is sourced from PubChem (CID 129159111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).