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

C21H22FN5O — CID 154676907

IUPAC7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
SMILESCN(c1ccc(-c2cc3cnccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H22FN5O/c1-27(18-10-14-2-3-17(24-14)21(18)22)20-5-4-16(25-26-20)15-8-13-11-23-7-6-12(13)9-19(15)28/h4-9,11,14,17-18,21,24,28H,2-3,10H2,1H3/t14-,17+,18-,21+/m1/s1
InChIKeyTYRBDMBBWZPROZ-IZQPOCBFSA-N
MW379.44 g/mol
LogP3.06
Rot. Bonds3

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

7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol (PubChem CID 154676907) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol.

Molecular Properties

Compound Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
PubChem CID154676907
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
SMILESCN(c1ccc(-c2cc3cnccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H22FN5O/c1-27(18-10-14-2-3-17(24-14)21(18)22)20-5-4-16(25-26-20)15-8-13-11-23-7-6-12(13)9-19(15)28/h4-9,11,14,17-18,21,24,28H,2-3,10H2,1H3/t14-,17+,18-,21+/m1/s1
InChIKeyTYRBDMBBWZPROZ-IZQPOCBFSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol (CID 154676907) is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol.
What is the SMILES notation for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The canonical SMILES for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol is CN(c1ccc(-c2cc3cnccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The InChIKey is TYRBDMBBWZPROZ-IZQPOCBFSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-27(18-10-14-2-3-17(24-14)21(18)22)20-5-4-16(25-26-20)15-8-13-11-23-7-6-12(13)9-19(15)28/h4-9,11,14,17-18,21,24,28H,2-3,10H2,1H3/t14-,17+,18-,21+/m1/s1.
What are the key properties of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-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 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol is sourced from PubChem (CID 154676907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).