N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

C21H20F2N6O — CID 172537082

IUPACN-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESFC1(F)CC2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1N2
InChIInChI=1S/C21H20F2N6O/c22-21(23)10-14-8-13(9-18(21)26-14)27-19-4-3-17-16-2-1-15(29-24-5-6-25-29)7-12(16)11-30-20(17)28-19/h1-7,13-14,18,26H,8-11H2,(H,27,28)
InChIKeyXXKVHZQBNDYYQJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.16
Rot. Bonds3

About N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 172537082) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID172537082
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC NameN-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESFC1(F)CC2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1N2
InChIInChI=1S/C21H20F2N6O/c22-21(23)10-14-8-13(9-18(21)26-14)27-19-4-3-17-16-2-1-15(29-24-5-6-25-29)7-12(16)11-30-20(17)28-19/h1-7,13-14,18,26H,8-11H2,(H,27,28)
InChIKeyXXKVHZQBNDYYQJ-UHFFFAOYSA-N
XLogP3.16
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 172537082) is N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is FC1(F)CC2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1N2.
What is the InChIKey of N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is XXKVHZQBNDYYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-21(23)10-14-8-13(9-18(21)26-14)27-19-4-3-17-16-2-1-15(29-24-5-6-25-29)7-12(16)11-30-20(17)28-19/h1-7,13-14,18,26H,8-11H2,(H,27,28).
What are the key properties of N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 410.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 172537082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).