3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine

C20H18FN3O2 — CID 166173759

IUPAC3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine
SMILESFc1ccc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2
InChIInChI=1S/C20H18FN3O2/c21-18-7-6-17-16-5-4-13(9-14(16)12-26-20(17)23-18)15-10-22-24(11-15)19-3-1-2-8-25-19/h4-7,9-11,19H,1-3,8,12H2
InChIKeySIPGJNOKQTZGFE-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.34
Rot. Bonds2

About 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine

3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine (PubChem CID 166173759) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine
PubChem CID166173759
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine
SMILESFc1ccc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2
InChIInChI=1S/C20H18FN3O2/c21-18-7-6-17-16-5-4-13(9-14(16)12-26-20(17)23-18)15-10-22-24(11-15)19-3-1-2-8-25-19/h4-7,9-11,19H,1-3,8,12H2
InChIKeySIPGJNOKQTZGFE-UHFFFAOYSA-N
XLogP4.34
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine (CID 166173759) is 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine is Fc1ccc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)ccc1-2.
What is the InChIKey of 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine?
The InChIKey is SIPGJNOKQTZGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-18-7-6-17-16-5-4-13(9-14(16)12-26-20(17)23-18)15-10-22-24(11-15)19-3-1-2-8-25-19/h4-7,9-11,19H,1-3,8,12H2.
What are the key properties of 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine?
3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine has a molecular weight of 351.38 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[1-(oxan-2-yl)pyrazol-4-yl]-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 166173759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).