3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine

C22H21F2N5O2 — CID 167503306

IUPAC3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCN1C2CC(Oc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C22H21F2N5O2/c1-28-15-9-16(10-19(28)22(23,24)11-15)31-20-5-4-18-17-3-2-14(29-25-6-7-26-29)8-13(17)12-30-21(18)27-20/h2-8,15-16,19H,9-12H2,1H3
InChIKeySXTNIMMERLWBMC-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.47
Rot. Bonds3

About 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine

3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 167503306) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID167503306
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCN1C2CC(Oc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C22H21F2N5O2/c1-28-15-9-16(10-19(28)22(23,24)11-15)31-20-5-4-18-17-3-2-14(29-25-6-7-26-29)8-13(17)12-30-21(18)27-20/h2-8,15-16,19H,9-12H2,1H3
InChIKeySXTNIMMERLWBMC-UHFFFAOYSA-N
XLogP3.47
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine (CID 167503306) is 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine is CN1C2CC(Oc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2.
What is the InChIKey of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is SXTNIMMERLWBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-28-15-9-16(10-19(28)22(23,24)11-15)31-20-5-4-18-17-3-2-14(29-25-6-7-26-29)8-13(17)12-30-21(18)27-20/h2-8,15-16,19H,9-12H2,1H3.
What are the key properties of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 425.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 167503306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).