N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine

C25H26FN5O2 — CID 167503224

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2cc3c(cc2F)-c2ccc(N(C)C4CC5CCC(C4)N5)nc2OC3)cnn1
InChIInChI=1S/C25H26FN5O2/c1-31(18-9-16-3-4-17(10-18)28-16)23-6-5-19-20-11-22(26)21(7-15(20)13-33-25(19)29-23)14-8-24(32-2)30-27-12-14/h5-8,11-12,16-18,28H,3-4,9-10,13H2,1-2H3
InChIKeyRAEWKXCKJLWREZ-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.96
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine

N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503224) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503224
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2cc3c(cc2F)-c2ccc(N(C)C4CC5CCC(C4)N5)nc2OC3)cnn1
InChIInChI=1S/C25H26FN5O2/c1-31(18-9-16-3-4-17(10-18)28-16)23-6-5-19-20-11-22(26)21(7-15(20)13-33-25(19)29-23)14-8-24(32-2)30-27-12-14/h5-8,11-12,16-18,28H,3-4,9-10,13H2,1-2H3
InChIKeyRAEWKXCKJLWREZ-UHFFFAOYSA-N
XLogP3.96
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503224) is N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine is COc1cc(-c2cc3c(cc2F)-c2ccc(N(C)C4CC5CCC(C4)N5)nc2OC3)cnn1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is RAEWKXCKJLWREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-31(18-9-16-3-4-17(10-18)28-16)23-6-5-19-20-11-22(26)21(7-15(20)13-33-25(19)29-23)14-8-24(32-2)30-27-12-14/h5-8,11-12,16-18,28H,3-4,9-10,13H2,1-2H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 447.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-9-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).