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

C24H25FN4O — CID 154676998

IUPAC6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C24H25FN4O/c1-23-5-3-6-24(2,29-23)22(25)16(11-23)8-18-13-28-20(14-27-18)19-9-15-4-7-26-12-17(15)10-21(19)30/h4,7-10,12-14,22,29-30H,3,5-6,11H2,1-2H3/b16-8+/t22-,23+,24-/m0/s1
InChIKeyVYARDYHGAMGCBP-IIZTXELGSA-N
MW404.49 g/mol
LogP4.81
Rot. Bonds2

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

6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154676998) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154676998
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C24H25FN4O/c1-23-5-3-6-24(2,29-23)22(25)16(11-23)8-18-13-28-20(14-27-18)19-9-15-4-7-26-12-17(15)10-21(19)30/h4,7-10,12-14,22,29-30H,3,5-6,11H2,1-2H3/b16-8+/t22-,23+,24-/m0/s1
InChIKeyVYARDYHGAMGCBP-IIZTXELGSA-N
XLogP4.81
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (CID 154676998) is 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is C[C@]12CCC[C@](C)(N1)[C@@H](F)/C(=C/c1cnc(-c3cc4ccncc4cc3O)cn1)C2.
What is the InChIKey of 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is VYARDYHGAMGCBP-IIZTXELGSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-23-5-3-6-24(2,29-23)22(25)16(11-23)8-18-13-28-20(14-27-18)19-9-15-4-7-26-12-17(15)10-21(19)30/h4,7-10,12-14,22,29-30H,3,5-6,11H2,1-2H3/b16-8+/t22-,23+,24-/m0/s1.
What are the key properties of 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 404.49 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154676998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).