6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol

C22H24FN5O — CID 166586539

IUPAC6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
SMILESCN(c1ccc(-c2cc3cccnc3cc2O)nn1)[C@H]1CC2CCCC(N2)[C@H]1F
InChIInChI=1S/C22H24FN5O/c1-28(19-11-14-5-2-6-17(25-14)22(19)23)21-8-7-16(26-27-21)15-10-13-4-3-9-24-18(13)12-20(15)29/h3-4,7-10,12,14,17,19,22,25,29H,2,5-6,11H2,1H3/t14?,17?,19-,22+/m0/s1
InChIKeyMMDJEPLSSIOIQR-UCQMRJNNSA-N
MW393.47 g/mol
LogP3.45
Rot. Bonds3

About 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol

6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol (PubChem CID 166586539) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
PubChem CID166586539
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
SMILESCN(c1ccc(-c2cc3cccnc3cc2O)nn1)[C@H]1CC2CCCC(N2)[C@H]1F
InChIInChI=1S/C22H24FN5O/c1-28(19-11-14-5-2-6-17(25-14)22(19)23)21-8-7-16(26-27-21)15-10-13-4-3-9-24-18(13)12-20(15)29/h3-4,7-10,12,14,17,19,22,25,29H,2,5-6,11H2,1H3/t14?,17?,19-,22+/m0/s1
InChIKeyMMDJEPLSSIOIQR-UCQMRJNNSA-N
XLogP3.45
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
The IUPAC name of 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol (CID 166586539) is 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol.
What is the SMILES notation for 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
The canonical SMILES for 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol is CN(c1ccc(-c2cc3cccnc3cc2O)nn1)[C@H]1CC2CCCC(N2)[C@H]1F.
What is the InChIKey of 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
The InChIKey is MMDJEPLSSIOIQR-UCQMRJNNSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-28(19-11-14-5-2-6-17(25-14)22(19)23)21-8-7-16(26-27-21)15-10-13-4-3-9-24-18(13)12-20(15)29/h3-4,7-10,12,14,17,19,22,25,29H,2,5-6,11H2,1H3/t14?,17?,19-,22+/m0/s1.
What are the key properties of 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol?
6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol has a molecular weight of 393.47 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol is sourced from PubChem (CID 166586539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).