About 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine
4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine (PubChem CID 141003396) has the molecular formula C44H25N13O
and a molecular weight of 751.77 g/mol. Its IUPAC name is 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine.
Molecular Properties
| Compound Name | 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine |
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| PubChem CID | 141003396 |
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| Molecular Formula | C44H25N13O |
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| Molecular Weight | 751.77 g/mol |
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| Exact Mass | 751.23 |
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| IUPAC Name | 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine |
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| SMILES | C1=CC(c2c(-c3cccnn3)c(-c3ccnnn3)c(-c3ccc4ccccc4n3)c3nc(-c4nccc5ccccc45)c(-c4ncc5ccccc5n4)nc23)=NNO1 |
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| InChI | InChI=1S/C44H25N13O/c1-4-11-28-25(8-1)17-21-45-39(28)42-43(44-46-24-27-10-3-6-13-30(27)50-44)52-41-38(34-19-23-58-57-55-34)35(32-14-7-20-47-53-32)36(33-18-22-48-56-54-33)37(40(41)51-42)31-16-15-26-9-2-5-12-29(26)49-31/h1-24,57H |
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| InChIKey | CNCIBZNJLZNHPE-UHFFFAOYSA-N |
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| XLogP | 7.73 |
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| TPSA | 175.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 751.77 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Analyze 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine?
The IUPAC name of 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine (CID 141003396) is 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine.
What is the SMILES notation for 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine?
The canonical SMILES for 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine is C1=CC(c2c(-c3cccnn3)c(-c3ccnnn3)c(-c3ccc4ccccc4n3)c3nc(-c4nccc5ccccc45)c(-c4ncc5ccccc5n4)nc23)=NNO1.
What is the InChIKey of 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine?
The InChIKey is CNCIBZNJLZNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N13O/c1-4-11-28-25(8-1)17-21-45-39(28)42-43(44-46-24-27-10-3-6-13-30(27)50-44)52-41-38(34-19-23-58-57-55-34)35(32-14-7-20-47-53-32)36(33-18-22-48-56-54-33)37(40(41)51-42)31-16-15-26-9-2-5-12-29(26)49-31/h1-24,57H.
What are the key properties of 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine?
4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine has a molecular weight of 751.77 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-isoquinolin-1-yl-6-pyridazin-3-yl-3-quinazolin-2-yl-8-quinolin-2-yl-7-(triazin-4-yl)quinoxalin-5-yl]-2H-oxadiazine is sourced from PubChem (CID 141003396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).