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

C21H21F2N5O — CID 166586381

IUPAC6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol
SMILESCN(c1ccc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@H]2CC(F)(F)[C@H](C1)N2
InChIInChI=1S/C21H21F2N5O/c1-28(15-8-14-10-21(22,23)19(9-15)25-14)20-3-2-17(26-27-20)16-6-12-4-5-24-11-13(12)7-18(16)29/h2-7,11,14-15,19,25,29H,8-10H2,1H3/t14-,15-,19+/m1/s1
InChIKeyJISSGNGJBQMEOJ-CLCXKQKWSA-N
MW397.43 g/mol
LogP3.36
Rot. Bonds3

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

6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 166586381) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID166586381
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol
SMILESCN(c1ccc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@H]2CC(F)(F)[C@H](C1)N2
InChIInChI=1S/C21H21F2N5O/c1-28(15-8-14-10-21(22,23)19(9-15)25-14)20-3-2-17(26-27-20)16-6-12-4-5-24-11-13(12)7-18(16)29/h2-7,11,14-15,19,25,29H,8-10H2,1H3/t14-,15-,19+/m1/s1
InChIKeyJISSGNGJBQMEOJ-CLCXKQKWSA-N
XLogP3.36
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol (CID 166586381) is 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol is CN(c1ccc(-c2cc3ccncc3cc2O)nn1)[C@@H]1C[C@@H]2CC(F)(F)[C@H](C1)N2.
What is the InChIKey of 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is JISSGNGJBQMEOJ-CLCXKQKWSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-28(15-8-14-10-21(22,23)19(9-15)25-14)20-3-2-17(26-27-20)16-6-12-4-5-24-11-13(12)7-18(16)29/h2-7,11,14-15,19,25,29H,8-10H2,1H3/t14-,15-,19+/m1/s1.
What are the key properties of 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol has a molecular weight of 397.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,3R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 166586381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).