N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C21H16F2N2O3 — CID 121363612

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1ccc2c(c1)COc1cnccc1-2
InChIInChI=1S/C21H16F2N2O3/c22-21(23)28-16-3-1-2-13(8-16)10-25-20(26)14-4-5-17-15(9-14)12-27-19-11-24-7-6-18(17)19/h1-9,11,21H,10,12H2,(H,25,26)
InChIKeyXIPOCEIXYWRJHE-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.17
Rot. Bonds5

About N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363612) has the molecular formula C21H16F2N2O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363612
Molecular FormulaC21H16F2N2O3
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)c1ccc2c(c1)COc1cnccc1-2
InChIInChI=1S/C21H16F2N2O3/c22-21(23)28-16-3-1-2-13(8-16)10-25-20(26)14-4-5-17-15(9-14)12-27-19-11-24-7-6-18(17)19/h1-9,11,21H,10,12H2,(H,25,26)
InChIKeyXIPOCEIXYWRJHE-UHFFFAOYSA-N
XLogP4.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363612) is N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is O=C(NCc1cccc(OC(F)F)c1)c1ccc2c(c1)COc1cnccc1-2.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is XIPOCEIXYWRJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3/c22-21(23)28-16-3-1-2-13(8-16)10-25-20(26)14-4-5-17-15(9-14)12-27-19-11-24-7-6-18(17)19/h1-9,11,21H,10,12H2,(H,25,26).
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).