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

C24H24F2N4O2 — CID 154677027

IUPAC6-[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
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@@]2(C)N[C@H](CC2(F)F)[C@@H]1OC
InChIInChI=1S/C24H24F2N4O2/c1-13(17-8-23(2)24(25,26)9-18(30-23)22(17)32-3)19-11-29-20(12-28-19)16-6-14-4-5-27-10-15(14)7-21(16)31/h4-7,10-12,17-18,22,30-31H,1,8-9H2,2-3H3/t17-,18-,22-,23-/m1/s1
InChIKeyIBGSRAMSDZAZNN-DPZOUVDISA-N
MW438.48 g/mol
LogP4.20
Rot. Bonds4

About 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

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 (PubChem CID 154677027) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID154677027
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name6-[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
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@@]2(C)N[C@H](CC2(F)F)[C@@H]1OC
InChIInChI=1S/C24H24F2N4O2/c1-13(17-8-23(2)24(25,26)9-18(30-23)22(17)32-3)19-11-29-20(12-28-19)16-6-14-4-5-27-10-15(14)7-21(16)31/h4-7,10-12,17-18,22,30-31H,1,8-9H2,2-3H3/t17-,18-,22-,23-/m1/s1
InChIKeyIBGSRAMSDZAZNN-DPZOUVDISA-N
XLogP4.20
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@@]2(C)N[C@H](CC2(F)F)[C@@H]1OC.
What is the InChIKey of 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?
The InChIKey is IBGSRAMSDZAZNN-DPZOUVDISA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-13(17-8-23(2)24(25,26)9-18(30-23)22(17)32-3)19-11-29-20(12-28-19)16-6-14-4-5-27-10-15(14)7-21(16)31/h4-7,10-12,17-18,22,30-31H,1,8-9H2,2-3H3/t17-,18-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154677027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).