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

C23H25FN4O2 — CID 154677069

IUPAC6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)[C@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C23H25FN4O2/c1-22-5-3-6-23(2,28-22)21(24)19(10-22)30-20-13-26-17(12-27-20)16-8-14-4-7-25-11-15(14)9-18(16)29/h4,7-9,11-13,19,21,28-29H,3,5-6,10H2,1-2H3/t19-,21+,22-,23+/m1/s1
InChIKeyWQFWKKJCUSZFME-PNJWGLBASA-N
MW408.48 g/mol
LogP4.18
Rot. Bonds3

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

6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677069) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677069
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@]12CCC[C@](C)(N1)[C@@H](F)[C@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C23H25FN4O2/c1-22-5-3-6-23(2,28-22)21(24)19(10-22)30-20-13-26-17(12-27-20)16-8-14-4-7-25-11-15(14)9-18(16)29/h4,7-9,11-13,19,21,28-29H,3,5-6,10H2,1-2H3/t19-,21+,22-,23+/m1/s1
InChIKeyWQFWKKJCUSZFME-PNJWGLBASA-N
XLogP4.18
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(4S)-8'-(2-fluoro-3-pyridinyl)-2'-(2-methyl-4-pyridinyl)spiro[5H-1,3-oxazole-4,10'-chromeno[3,2-b]pyridine]-2-amine
CID 89997318
6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154676972
6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154676973
6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154676975
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
6-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154677006
6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677011
6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677015
6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677020
6-[5-[1-[(1R,3R,4R,5R)-7,7-difluoro-4-methoxy-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677027
6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154677041
6-[5-[(Z)-[(1R,4R,5R)-7,7-difluoro-4-methoxy-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677046

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (CID 154677069) is 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is C[C@]12CCC[C@](C)(N1)[C@@H](F)[C@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2.
What is the InChIKey of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is WQFWKKJCUSZFME-PNJWGLBASA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-22-5-3-6-23(2,28-22)21(24)19(10-22)30-20-13-26-17(12-27-20)16-8-14-4-7-25-11-15(14)9-18(16)29/h4,7-9,11-13,19,21,28-29H,3,5-6,10H2,1-2H3/t19-,21+,22-,23+/m1/s1.
What are the key properties of 6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 408.48 g/mol, XLogP of 4.18, 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-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).