N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

C23H23F2N6O+ — CID 167503166

IUPACN-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-n3nccn3)ccc1-2)C12CC3CC(F)(F)C(C1)[N+]32C
InChIInChI=1S/C23H23F2N6O/c1-29(22-10-16-11-23(24,25)19(12-22)31(16,22)2)20-6-5-18-17-4-3-15(30-26-7-8-27-30)9-14(17)13-32-21(18)28-20/h3-9,16,19H,10-13H2,1-2H3/q+1
InChIKeyUWMGHXYFMJJEAR-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.38
Rot. Bonds3

About N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503166) has the molecular formula C23H23F2N6O+ and a molecular weight of 437.47 g/mol. Its IUPAC name is N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]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-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503166
Molecular FormulaC23H23F2N6O+
Molecular Weight437.47 g/mol
Exact Mass437.19
IUPAC NameN-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-n3nccn3)ccc1-2)C12CC3CC(F)(F)C(C1)[N+]32C
InChIInChI=1S/C23H23F2N6O/c1-29(22-10-16-11-23(24,25)19(12-22)31(16,22)2)20-6-5-18-17-4-3-15(30-26-7-8-27-30)9-14(17)13-32-21(18)28-20/h3-9,16,19H,10-13H2,1-2H3/q+1
InChIKeyUWMGHXYFMJJEAR-UHFFFAOYSA-N
XLogP3.38
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]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-azoniatricyclo[3.2.1.03,8]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-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503166) is N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]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-azoniatricyclo[3.2.1.03,8]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-azoniatricyclo[3.2.1.03,8]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)C12CC3CC(F)(F)C(C1)[N+]32C.
What is the InChIKey of N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is UWMGHXYFMJJEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N6O/c1-29(22-10-16-11-23(24,25)19(12-22)31(16,22)2)20-6-5-18-17-4-3-15(30-26-7-8-27-30)9-14(17)13-32-21(18)28-20/h3-9,16,19H,10-13H2,1-2H3/q+1.
What are the key properties of N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 437.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-difluoro-8-methyl-8-azoniatricyclo[3.2.1.03,8]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).