3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine

C22H21FN4O2 — CID 175863028

IUPAC3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine
SMILESFc1ccn(-c2ccc3c(c2)COc2nc(OC4C[C@H]5CC[C@@H](C4)N5)ccc2-3)n1
InChIInChI=1S/C22H21FN4O2/c23-20-7-8-27(26-20)16-3-4-18-13(9-16)12-28-22-19(18)5-6-21(25-22)29-17-10-14-1-2-15(11-17)24-14/h3-9,14-15,17,24H,1-2,10-12H2/t14-,15+,17?
InChIKeyIRWKAJSSPPEPPG-FKEKPDDDSA-N
MW392.43 g/mol
LogP3.63
Rot. Bonds3

About 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine

3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 175863028) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID175863028
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine
SMILESFc1ccn(-c2ccc3c(c2)COc2nc(OC4C[C@H]5CC[C@@H](C4)N5)ccc2-3)n1
InChIInChI=1S/C22H21FN4O2/c23-20-7-8-27(26-20)16-3-4-18-13(9-16)12-28-22-19(18)5-6-21(25-22)29-17-10-14-1-2-15(11-17)24-14/h3-9,14-15,17,24H,1-2,10-12H2/t14-,15+,17?
InChIKeyIRWKAJSSPPEPPG-FKEKPDDDSA-N
XLogP3.63
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine (CID 175863028) is 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine is Fc1ccn(-c2ccc3c(c2)COc2nc(OC4C[C@H]5CC[C@@H](C4)N5)ccc2-3)n1.
What is the InChIKey of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is IRWKAJSSPPEPPG-FKEKPDDDSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-20-7-8-27(26-20)16-3-4-18-13(9-16)12-28-22-19(18)5-6-21(25-22)29-17-10-14-1-2-15(11-17)24-14/h3-9,14-15,17,24H,1-2,10-12H2/t14-,15+,17?.
What are the key properties of 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine?
3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 392.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 175863028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).