3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol

C23H25FN4O2 — CID 137464804

IUPAC3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol
SMILESCN(c1ccc(-c2cc3ccc(OCF)cc3cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C23H25FN4O2/c1-28(18-11-16-3-4-17(12-18)25-16)23-7-6-21(26-27-23)20-9-14-2-5-19(30-13-24)8-15(14)10-22(20)29/h2,5-10,16-18,25,29H,3-4,11-13H2,1H3/t16-,17+,18?
InChIKeyZVGSNLJHDWJCDY-JWTNVVGKSA-N
MW408.48 g/mol
LogP4.03
Rot. Bonds5

About 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol

3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol (PubChem CID 137464804) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol.

Molecular Properties

Compound Name3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol
PubChem CID137464804
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol
SMILESCN(c1ccc(-c2cc3ccc(OCF)cc3cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C23H25FN4O2/c1-28(18-11-16-3-4-17(12-18)25-16)23-7-6-21(26-27-23)20-9-14-2-5-19(30-13-24)8-15(14)10-22(20)29/h2,5-10,16-18,25,29H,3-4,11-13H2,1H3/t16-,17+,18?
InChIKeyZVGSNLJHDWJCDY-JWTNVVGKSA-N
XLogP4.03
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol?
The IUPAC name of 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol (CID 137464804) is 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol.
What is the SMILES notation for 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol?
The canonical SMILES for 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol is CN(c1ccc(-c2cc3ccc(OCF)cc3cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol?
The InChIKey is ZVGSNLJHDWJCDY-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-28(18-11-16-3-4-17(12-18)25-16)23-7-6-21(26-27-23)20-9-14-2-5-19(30-13-24)8-15(14)10-22(20)29/h2,5-10,16-18,25,29H,3-4,11-13H2,1H3/t16-,17+,18?.
What are the key properties of 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol?
3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol has a molecular weight of 408.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-(fluoromethoxy)naphthalen-2-ol is sourced from PubChem (CID 137464804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).