6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C23H21FN2O3 — CID 121363658

IUPAC6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCC1Oc2cnccc2-c2ccc(C(=O)NCc3cc(OC)ccc3F)cc21
InChIInChI=1S/C23H21FN2O3/c1-3-21-19-11-14(4-6-17(19)18-8-9-25-13-22(18)29-21)23(27)26-12-15-10-16(28-2)5-7-20(15)24/h4-11,13,21H,3,12H2,1-2H3,(H,26,27)
InChIKeyGMXLKJDJYWMLMM-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.67
Rot. Bonds5

About 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363658) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363658
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCC1Oc2cnccc2-c2ccc(C(=O)NCc3cc(OC)ccc3F)cc21
InChIInChI=1S/C23H21FN2O3/c1-3-21-19-11-14(4-6-17(19)18-8-9-25-13-22(18)29-21)23(27)26-12-15-10-16(28-2)5-7-20(15)24/h4-11,13,21H,3,12H2,1-2H3,(H,26,27)
InChIKeyGMXLKJDJYWMLMM-UHFFFAOYSA-N
XLogP4.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363658) is 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is CCC1Oc2cnccc2-c2ccc(C(=O)NCc3cc(OC)ccc3F)cc21.
What is the InChIKey of 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is GMXLKJDJYWMLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-3-21-19-11-14(4-6-17(19)18-8-9-25-13-22(18)29-21)23(27)26-12-15-10-16(28-2)5-7-20(15)24/h4-11,13,21H,3,12H2,1-2H3,(H,26,27).
What are the key properties of 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).