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

C24H23F2N5O2 — CID 167503047

IUPACN-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(NC4CC5CC(F)(F)C(C4)N5)ccc2-3)cnn1
InChIInChI=1S/C24H23F2N5O2/c1-32-22-7-14(11-27-31-22)13-2-3-18-15(6-13)12-33-23-19(18)4-5-21(30-23)29-16-8-17-10-24(25,26)20(9-16)28-17/h2-7,11,16-17,20,28H,8-10,12H2,1H3,(H,29,30)
InChIKeyUNTBBTQPSVCYNH-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.05
Rot. Bonds4

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

N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503047) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-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-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503047
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC NameN-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(NC4CC5CC(F)(F)C(C4)N5)ccc2-3)cnn1
InChIInChI=1S/C24H23F2N5O2/c1-32-22-7-14(11-27-31-22)13-2-3-18-15(6-13)12-33-23-19(18)4-5-21(30-23)29-16-8-17-10-24(25,26)20(9-16)28-17/h2-7,11,16-17,20,28H,8-10,12H2,1H3,(H,29,30)
InChIKeyUNTBBTQPSVCYNH-UHFFFAOYSA-N
XLogP4.05
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-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-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-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-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503047) is N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-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-(6-methoxypyridazin-4-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-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is COc1cc(-c2ccc3c(c2)COc2nc(NC4CC5CC(F)(F)C(C4)N5)ccc2-3)cnn1.
What is the InChIKey of N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is UNTBBTQPSVCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-32-22-7-14(11-27-31-22)13-2-3-18-15(6-13)12-33-23-19(18)4-5-21(30-23)29-16-8-17-10-24(25,26)20(9-16)28-17/h2-7,11,16-17,20,28H,8-10,12H2,1H3,(H,29,30).
What are the key properties of N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 451.48 g/mol, XLogP of 4.05, 4 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-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).