6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol

C21H18FN5O — CID 162777695

IUPAC6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESC=C(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C21H18FN5O/c1-11(15-8-14-2-3-17(25-14)20(15)22)21-24-10-18(26-27-21)16-6-12-4-5-23-9-13(12)7-19(16)28/h2-7,9-10,14-15,17,20,25,28H,1,8H2/t14-,15+,17+,20+/m0/s1
InChIKeyBEWNTGGQUQUKBE-DKYLXPRQSA-N
MW375.41 g/mol
LogP3.06
Rot. Bonds3

About 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol

6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (PubChem CID 162777695) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
PubChem CID162777695
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
SMILESC=C(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C21H18FN5O/c1-11(15-8-14-2-3-17(25-14)20(15)22)21-24-10-18(26-27-21)16-6-12-4-5-23-9-13(12)7-19(16)28/h2-7,9-10,14-15,17,20,25,28H,1,8H2/t14-,15+,17+,20+/m0/s1
InChIKeyBEWNTGGQUQUKBE-DKYLXPRQSA-N
XLogP3.06
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol with MolForge

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Related Compounds

7-(6-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)isoquinolin-6-ol
CID 136607554
US11208399, Example 43
CID 155284538
US11208399, Example 46
CID 155284711
5-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887391
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol
CID 156887473
5-(7-Fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
CID 156887537
2-[3-(3-Ethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887659
2-hydroxy-1-naphthaldehyde [4-(1H-imidazol-2-yl)-1-phthalazinyl]hydrazone
CID 135490259
US11208399, Example 28
CID 155284545
2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 166518667
2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
CID 166518684
3-[4-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,8-naphthyridin-2-yl]-4-fluorophenol
CID 134188759

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The IUPAC name of 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (CID 162777695) is 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is C=C(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F.
What is the InChIKey of 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
The InChIKey is BEWNTGGQUQUKBE-DKYLXPRQSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-11(15-8-14-2-3-17(25-14)20(15)22)21-24-10-18(26-27-21)16-6-12-4-5-23-9-13(12)7-19(16)28/h2-7,9-10,14-15,17,20,25,28H,1,8H2/t14-,15+,17+,20+/m0/s1.
What are the key properties of 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?
6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol has a molecular weight of 375.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is sourced from PubChem (CID 162777695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).