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

C21H22FN5O — CID 166586609

IUPAC6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
SMILESCN(c1ccc(-c2cc3cccnc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H22FN5O/c1-27(18-10-13-4-5-16(24-13)21(18)22)20-7-6-15(25-26-20)14-9-12-3-2-8-23-17(12)11-19(14)28/h2-3,6-9,11,13,16,18,21,24,28H,4-5,10H2,1H3/t13-,16+,18-,21+/m1/s1
InChIKeyYDPLMODBAQFSFR-SDMSHCJZSA-N
MW379.44 g/mol
LogP3.06
Rot. Bonds3

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

6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol (PubChem CID 166586609) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
PubChem CID166586609
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
SMILESCN(c1ccc(-c2cc3cccnc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H22FN5O/c1-27(18-10-13-4-5-16(24-13)21(18)22)20-7-6-15(25-26-20)14-9-12-3-2-8-23-17(12)11-19(14)28/h2-3,6-9,11,13,16,18,21,24,28H,4-5,10H2,1H3/t13-,16+,18-,21+/m1/s1
InChIKeyYDPLMODBAQFSFR-SDMSHCJZSA-N
XLogP3.06
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
The IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol (CID 166586609) is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol.
What is the SMILES notation for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
The canonical SMILES for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol is CN(c1ccc(-c2cc3cccnc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
The InChIKey is YDPLMODBAQFSFR-SDMSHCJZSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-27(18-10-13-4-5-16(24-13)21(18)22)20-7-6-15(25-26-20)14-9-12-3-2-8-23-17(12)11-19(14)28/h2-3,6-9,11,13,16,18,21,24,28H,4-5,10H2,1H3/t13-,16+,18-,21+/m1/s1.
What are the key properties of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol has a molecular weight of 379.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol is sourced from PubChem (CID 166586609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).