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

C22H22F2N6O — CID 167503015

IUPACN-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN1C2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C22H22F2N6O/c1-29-16-9-14(10-19(29)22(23,24)11-16)27-20-5-4-18-17-3-2-15(30-25-6-7-26-30)8-13(17)12-31-21(18)28-20/h2-8,14,16,19H,9-12H2,1H3,(H,27,28)
InChIKeyLAZPHPDOIDHHJV-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.50
Rot. Bonds3

About N-(6,6-difluoro-8-methyl-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-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503015) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is N-(6,6-difluoro-8-methyl-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-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503015
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC NameN-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN1C2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C22H22F2N6O/c1-29-16-9-14(10-19(29)22(23,24)11-16)27-20-5-4-18-17-3-2-15(30-25-6-7-26-30)8-13(17)12-31-21(18)28-20/h2-8,14,16,19H,9-12H2,1H3,(H,27,28)
InChIKeyLAZPHPDOIDHHJV-UHFFFAOYSA-N
XLogP3.50
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-difluoro-8-methyl-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-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503015) is N-(6,6-difluoro-8-methyl-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-methyl-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-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is CN1C2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2.
What is the InChIKey of N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is LAZPHPDOIDHHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-29-16-9-14(10-19(29)22(23,24)11-16)27-20-5-4-18-17-3-2-15(30-25-6-7-26-30)8-13(17)12-31-21(18)28-20/h2-8,14,16,19H,9-12H2,1H3,(H,27,28).
What are the key properties of N-(6,6-difluoro-8-methyl-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-methyl-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 424.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-difluoro-8-methyl-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 167503015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).