6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol

C22H24FN5O — CID 154677080

IUPAC6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H24FN5O/c1-28(19-9-15-3-2-4-17(27-15)22(19)23)21-12-25-18(11-26-21)16-7-13-5-6-24-10-14(13)8-20(16)29/h5-8,10-12,15,17,19,22,27,29H,2-4,9H2,1H3/t15-,17+,19-,22-/m1/s1
InChIKeyIGHZIPJTKNTNNG-MDDDDHJVSA-N
MW393.47 g/mol
LogP3.45
Rot. Bonds3

About 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol

6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677080) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677080
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H24FN5O/c1-28(19-9-15-3-2-4-17(27-15)22(19)23)21-12-25-18(11-26-21)16-7-13-5-6-24-10-14(13)8-20(16)29/h5-8,10-12,15,17,19,22,27,29H,2-4,9H2,1H3/t15-,17+,19-,22-/m1/s1
InChIKeyIGHZIPJTKNTNNG-MDDDDHJVSA-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

Analyze 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol with MolForge

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Related Compounds

6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777782
4-fluoro-2-[5-[[(2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol
CID 167368348
4-fluoro-2-[5-[[(1S,2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
CID 167368633
5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol
CID 167367850
4-fluoro-2-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol
CID 167368004
7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 177087745
2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide
CID 167368628
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167368088
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167368465
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167368094
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-imidazo[1,2-b]pyridazin-2-ylphenol
CID 167368692

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (CID 154677080) is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is CN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is IGHZIPJTKNTNNG-MDDDDHJVSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-28(19-9-15-3-2-4-17(27-15)22(19)23)21-12-25-18(11-26-21)16-7-13-5-6-24-10-14(13)8-20(16)29/h5-8,10-12,15,17,19,22,27,29H,2-4,9H2,1H3/t15-,17+,19-,22-/m1/s1.
What are the key properties of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-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-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).