6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol

C24H25F2N5O2 — CID 166580547

IUPAC6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@]2(C)N[C@](C)(CC2(F)F)[C@@H]1OC
InChIInChI=1S/C24H25F2N5O2/c1-13(17-9-23(3)24(25,26)12-22(2,31-23)20(17)33-4)18-11-28-21(30-29-18)16-7-14-5-6-27-10-15(14)8-19(16)32/h5-8,10-11,17,20,31-32H,1,9,12H2,2-4H3/t17-,20-,22-,23-/m1/s1
InChIKeyIWCQFMSYANHEKT-VZGVRVRRSA-N
MW453.49 g/mol
LogP3.99
Rot. Bonds4

About 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol

6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (PubChem CID 166580547) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
PubChem CID166580547
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@]2(C)N[C@](C)(CC2(F)F)[C@@H]1OC
InChIInChI=1S/C24H25F2N5O2/c1-13(17-9-23(3)24(25,26)12-22(2,31-23)20(17)33-4)18-11-28-21(30-29-18)16-7-14-5-6-27-10-15(14)8-19(16)32/h5-8,10-11,17,20,31-32H,1,9,12H2,2-4H3/t17-,20-,22-,23-/m1/s1
InChIKeyIWCQFMSYANHEKT-VZGVRVRRSA-N
XLogP3.99
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

6-[6-[1-[(1R,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 167305999
6-[6-[1-[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580135
6-[6-[1-[(1R,3R,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580059
6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580559
6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 167305287
6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580046
2-[6-[1-[(1R,3R,4R,5R)-7,7-difluoro-4-methoxy-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 172803535
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
6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 167305307
2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 166580069
6-[3-[1-[(1R,2S,5R)-5-ethyl-2-fluoro-5-methylcyclohex-3-en-1-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 166971823
5-imidazol-1-yl-2-[6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethenyl]-1,2,4-triazin-3-yl]phenol
CID 155047259

Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol (CID 166580547) is 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is C=C(c1cnc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@]2(C)N[C@](C)(CC2(F)F)[C@@H]1OC.
What is the InChIKey of 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The InChIKey is IWCQFMSYANHEKT-VZGVRVRRSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-13(17-9-23(3)24(25,26)12-22(2,31-23)20(17)33-4)18-11-28-21(30-29-18)16-7-14-5-6-27-10-15(14)8-19(16)32/h5-8,10-11,17,20,31-32H,1,9,12H2,2-4H3/t17-,20-,22-,23-/m1/s1.
What are the key properties of 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol has a molecular weight of 453.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[(1R,2R,3R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 166580547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).