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

C21H22FN5O — CID 166586431

IUPAC6-[6-[[(1R,2R,3S,5S)-2-fluoro-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[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)15-8-12-6-7-23-11-13(12)9-19(15)28/h4-9,11,14,17-18,21,24,28H,2-3,10H2,1H3/t14-,17+,18-,21+/m0/s1
InChIKeyQCNRCZWWGGKQSR-ASTRLGPVSA-N
MW379.44 g/mol
LogP3.06
Rot. Bonds3

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

6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 166586431) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID166586431
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-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[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)15-8-12-6-7-23-11-13(12)9-19(15)28/h4-9,11,14,17-18,21,24,28H,2-3,10H2,1H3/t14-,17+,18-,21+/m0/s1
InChIKeyQCNRCZWWGGKQSR-ASTRLGPVSA-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 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol with MolForge

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Related Compounds

CID 162644974
CID 162644974
CID 136607508
CID 136607508
CID 136607554
CID 136607554
CID 155284711
CID 155284711
CID 172369291
CID 172369291
CID 155284545
CID 155284545
CID 166151232
CID 166151232
CID 166518667
CID 166518667
CID 166518684
CID 166518684
CID 175670830
CID 175670830
CID 178320046
CID 178320046
CID 163659289
CID 163659289

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol (CID 166586431) is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-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[C@@H](N2)[C@H]1F.
What is the InChIKey of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is QCNRCZWWGGKQSR-ASTRLGPVSA-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)15-8-12-6-7-23-11-13(12)9-19(15)28/h4-9,11,14,17-18,21,24,28H,2-3,10H2,1H3/t14-,17+,18-,21+/m0/s1.
What are the key properties of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol?
6-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-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-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 166586431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).