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

C24H28FN5O — CID 154677061

IUPAC6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C24H28FN5O/c1-23-6-4-7-24(2,29-23)22(25)19(11-23)30(3)21-14-27-18(13-28-21)17-9-15-5-8-26-12-16(15)10-20(17)31/h5,8-10,12-14,19,22,29,31H,4,6-7,11H2,1-3H3/t19-,22+,23-,24+/m1/s1
InChIKeyZVNGACAGTUILGF-GOUWZUTHSA-N
MW421.52 g/mol
LogP4.23
Rot. Bonds3

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

6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677061) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677061
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C24H28FN5O/c1-23-6-4-7-24(2,29-23)22(25)19(11-23)30(3)21-14-27-18(13-28-21)17-9-15-5-8-26-12-16(15)10-20(17)31/h5,8-10,12-14,19,22,29,31H,4,6-7,11H2,1-3H3/t19-,22+,23-,24+/m1/s1
InChIKeyZVNGACAGTUILGF-GOUWZUTHSA-N
XLogP4.23
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (CID 154677061) is 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is CN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@H]1F.
What is the InChIKey of 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is ZVNGACAGTUILGF-GOUWZUTHSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-23-6-4-7-24(2,29-23)22(25)19(11-23)30(3)21-14-27-18(13-28-21)17-9-15-5-8-26-12-16(15)10-20(17)31/h5,8-10,12-14,19,22,29,31H,4,6-7,11H2,1-3H3/t19-,22+,23-,24+/m1/s1.
What are the key properties of 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 421.52 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).