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

C23H24F2N6O — CID 167503218

IUPACN-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-n3nccn3)ccc1-2)C1CC2CC(F)(F)C(C1)N2C
InChIInChI=1S/C23H24F2N6O/c1-29-17-10-16(11-20(29)23(24,25)12-17)30(2)21-6-5-19-18-4-3-15(31-26-7-8-27-31)9-14(18)13-32-22(19)28-21/h3-9,16-17,20H,10-13H2,1-2H3
InChIKeyKGSZCUAKPWRZQB-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.53
Rot. Bonds3

About N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-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)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503218) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-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)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503218
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC NameN-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-n3nccn3)ccc1-2)C1CC2CC(F)(F)C(C1)N2C
InChIInChI=1S/C23H24F2N6O/c1-29-17-10-16(11-20(29)23(24,25)12-17)30(2)21-6-5-19-18-4-3-15(31-26-7-8-27-31)9-14(18)13-32-22(19)28-21/h3-9,16-17,20H,10-13H2,1-2H3
InChIKeyKGSZCUAKPWRZQB-UHFFFAOYSA-N
XLogP3.53
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-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)-N-methyl-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)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503218) is N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-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)-N-methyl-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)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is CN(c1ccc2c(n1)OCc1cc(-n3nccn3)ccc1-2)C1CC2CC(F)(F)C(C1)N2C.
What is the InChIKey of N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is KGSZCUAKPWRZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-29-17-10-16(11-20(29)23(24,25)12-17)30(2)21-6-5-19-18-4-3-15(31-26-7-8-27-31)9-14(18)13-32-22(19)28-21/h3-9,16-17,20H,10-13H2,1-2H3.
What are the key properties of N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-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)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 438.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 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)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).