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

C23H23FN4O — CID 167368025

IUPAC6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCCC(C/C(=C\c3cnc(-c4cc5ccncc5cc4O)cn3)[C@@H]1F)N2
InChIInChI=1S/C23H23FN4O/c1-23-5-2-3-17(28-23)7-15(22(23)24)8-18-12-27-20(13-26-18)19-9-14-4-6-25-11-16(14)10-21(19)29/h4,6,8-13,17,22,28-29H,2-3,5,7H2,1H3/b15-8+/t17?,22-,23-/m0/s1
InChIKeyNIAYUGPKTVCTFB-QVYNYRQUSA-N
MW390.46 g/mol
LogP4.42
Rot. Bonds2

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

6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 167368025) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID167368025
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCCC(C/C(=C\c3cnc(-c4cc5ccncc5cc4O)cn3)[C@@H]1F)N2
InChIInChI=1S/C23H23FN4O/c1-23-5-2-3-17(28-23)7-15(22(23)24)8-18-12-27-20(13-26-18)19-9-14-4-6-25-11-16(14)10-21(19)29/h4,6,8-13,17,22,28-29H,2-3,5,7H2,1H3/b15-8+/t17?,22-,23-/m0/s1
InChIKeyNIAYUGPKTVCTFB-QVYNYRQUSA-N
XLogP4.42
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677166
6-[3-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162778123
6-[6-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167370102
2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579956
6-[3-[(Z)-[(1S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777812
6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162778154
6-[6-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167369697
6-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154677137
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
2-[5-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368571
6-[3-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 166971660
6-[6-[1-[(1R,3S,4S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]isoquinolin-7-ol
CID 167369896

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (CID 167368025) is 6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-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)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is C[C@]12CCCC(C/C(=C\c3cnc(-c4cc5ccncc5cc4O)cn3)[C@@H]1F)N2.
What is the InChIKey of 6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is NIAYUGPKTVCTFB-QVYNYRQUSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-23-5-2-3-17(28-23)7-15(22(23)24)8-18-12-27-20(13-26-18)19-9-14-4-6-25-11-16(14)10-21(19)29/h4,6,8-13,17,22,28-29H,2-3,5,7H2,1H3/b15-8+/t17?,22-,23-/m0/s1.
What are the key properties of 6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[(E)-[(1S,2S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 390.46 g/mol, XLogP of 4.42, 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)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 167368025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).