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

C23H22F2N4O2 — CID 154677046

IUPAC6-[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
SMILESCO[C@@H]1/C(=C\c2cnc(-c3cc4ccncc4cc3O)cn2)C[C@@]2(C)N[C@@H]1CC2(F)F
InChIInChI=1S/C23H22F2N4O2/c1-22-8-14(21(31-2)18(29-22)9-23(22,24)25)5-16-11-28-19(12-27-16)17-6-13-3-4-26-10-15(13)7-20(17)30/h3-7,10-12,18,21,29-30H,8-9H2,1-2H3/b14-5-/t18-,21-,22-/m1/s1
InChIKeyWTRUKPORQYCECP-RVHGZEOHSA-N
MW424.45 g/mol
LogP3.96
Rot. Bonds3

About 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

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 (PubChem CID 154677046) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID154677046
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name6-[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
SMILESCO[C@@H]1/C(=C\c2cnc(-c3cc4ccncc4cc3O)cn2)C[C@@]2(C)N[C@@H]1CC2(F)F
InChIInChI=1S/C23H22F2N4O2/c1-22-8-14(21(31-2)18(29-22)9-23(22,24)25)5-16-11-28-19(12-27-16)17-6-13-3-4-26-10-15(13)7-20(17)30/h3-7,10-12,18,21,29-30H,8-9H2,1-2H3/b14-5-/t18-,21-,22-/m1/s1
InChIKeyWTRUKPORQYCECP-RVHGZEOHSA-N
XLogP3.96
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
2-[5-[(E)-[(1S,2R,5S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 154676987
2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 154676993
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-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
CID 154677003
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
2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 154677023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1/C(=C\c2cnc(-c3cc4ccncc4cc3O)cn2)C[C@@]2(C)N[C@@H]1CC2(F)F.
What is the InChIKey of 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?
The InChIKey is WTRUKPORQYCECP-RVHGZEOHSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-22-8-14(21(31-2)18(29-22)9-23(22,24)25)5-16-11-28-19(12-27-16)17-6-13-3-4-26-10-15(13)7-20(17)30/h3-7,10-12,18,21,29-30H,8-9H2,1-2H3/b14-5-/t18-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 424.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154677046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).