6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C25H24FN3O3 — CID 121363751

IUPAC6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCNC(=O)c1cc(CNC(=O)c2ccc3c(c2)C(CC)Oc2cnccc2-3)ccc1F
InChIInChI=1S/C25H24FN3O3/c1-3-22-19-12-16(6-7-17(19)18-9-10-27-14-23(18)32-22)24(30)29-13-15-5-8-21(26)20(11-15)25(31)28-4-2/h5-12,14,22H,3-4,13H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyOPMIJOFRYUMESR-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.41
Rot. Bonds6

About 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363751) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363751
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCNC(=O)c1cc(CNC(=O)c2ccc3c(c2)C(CC)Oc2cnccc2-3)ccc1F
InChIInChI=1S/C25H24FN3O3/c1-3-22-19-12-16(6-7-17(19)18-9-10-27-14-23(18)32-22)24(30)29-13-15-5-8-21(26)20(11-15)25(31)28-4-2/h5-12,14,22H,3-4,13H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyOPMIJOFRYUMESR-UHFFFAOYSA-N
XLogP4.41
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363751) is 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is CCNC(=O)c1cc(CNC(=O)c2ccc3c(c2)C(CC)Oc2cnccc2-3)ccc1F.
What is the InChIKey of 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is OPMIJOFRYUMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-3-22-19-12-16(6-7-17(19)18-9-10-27-14-23(18)32-22)24(30)29-13-15-5-8-21(26)20(11-15)25(31)28-4-2/h5-12,14,22H,3-4,13H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[[3-(ethylcarbamoyl)-4-fluorophenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).