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

C23H23FN4O — CID 166971823

IUPAC6-[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
SMILESC=C(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@](C)(CC)C=C[C@@H]1F
InChIInChI=1S/C23H23FN4O/c1-4-23(3)7-5-19(24)18(11-23)14(2)22-26-13-20(27-28-22)17-9-15-6-8-25-12-16(15)10-21(17)29/h5-10,12-13,18-19,29H,2,4,11H2,1,3H3/t18-,19+,23+/m1/s1
InChIKeyNVEUVPWZTXRNHZ-MSYCTHLASA-N
MW390.46 g/mol
LogP5.14
Rot. Bonds4

About 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

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 (PubChem CID 166971823) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID166971823
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name6-[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
SMILESC=C(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@](C)(CC)C=C[C@@H]1F
InChIInChI=1S/C23H23FN4O/c1-4-23(3)7-5-19(24)18(11-23)14(2)22-26-13-20(27-28-22)17-9-15-6-8-25-12-16(15)10-21(17)29/h5-10,12-13,18-19,29H,2,4,11H2,1,3H3/t18-,19+,23+/m1/s1
InChIKeyNVEUVPWZTXRNHZ-MSYCTHLASA-N
XLogP5.14
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-[3-[[(1R,2S,3S,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162778147
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-[3-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 166971660
6-[3-[[(1R,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777709
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-[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-[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-[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,2S)-4,4-difluoro-2-methoxycyclopentyl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 167305999
2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971616
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol
CID 170630112
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@](C)(CC)C=C[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is NVEUVPWZTXRNHZ-MSYCTHLASA-N. The full InChI is InChI=1S/C23H23FN4O/c1-4-23(3)7-5-19(24)18(11-23)14(2)22-26-13-20(27-28-22)17-9-15-6-8-25-12-16(15)10-21(17)29/h5-10,12-13,18-19,29H,2,4,11H2,1,3H3/t18-,19+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 390.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166971823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).