5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid

C23H19FN2O4 — CID 121363516

IUPAC5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCC1Oc2cnccc2-c2ccc(C(=O)NCc3ccc(F)c(C(=O)O)c3)cc21
InChIInChI=1S/C23H19FN2O4/c1-2-20-17-10-14(4-5-15(17)16-7-8-25-12-21(16)30-20)22(27)26-11-13-3-6-19(24)18(9-13)23(28)29/h3-10,12,20H,2,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyALEACLRRESNVFK-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.36
Rot. Bonds5

About 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid

5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 121363516) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID121363516
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCC1Oc2cnccc2-c2ccc(C(=O)NCc3ccc(F)c(C(=O)O)c3)cc21
InChIInChI=1S/C23H19FN2O4/c1-2-20-17-10-14(4-5-15(17)16-7-8-25-12-21(16)30-20)22(27)26-11-13-3-6-19(24)18(9-13)23(28)29/h3-10,12,20H,2,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyALEACLRRESNVFK-UHFFFAOYSA-N
XLogP4.36
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid (CID 121363516) is 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid is CCC1Oc2cnccc2-c2ccc(C(=O)NCc3ccc(F)c(C(=O)O)c3)cc21.
What is the InChIKey of 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is ALEACLRRESNVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-2-20-17-10-14(4-5-15(17)16-7-8-25-12-21(16)30-20)22(27)26-11-13-3-6-19(24)18(9-13)23(28)29/h3-10,12,20H,2,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid?
5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 406.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carbonyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 121363516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).