About (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
(3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 52943859) has the molecular formula C26H26FN3O3
and a molecular weight of 447.51 g/mol. Its IUPAC name is (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.
Molecular Properties
| Compound Name | (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one |
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| PubChem CID | 52943859 |
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| Molecular Formula | C26H26FN3O3 |
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| Molecular Weight | 447.51 g/mol |
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| Exact Mass | 447.20 |
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| IUPAC Name | (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one |
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| SMILES | Cc1cc(/C=C2\C(=O)Nc3ncc(F)cc32)c2ccccc(OCCCN3CCOCC3)c1-2 |
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| InChI | InChI=1S/C26H26FN3O3/c1-17-13-18(14-22-21-15-19(27)16-28-25(21)29-26(22)31)20-5-2-3-6-23(24(17)20)33-10-4-7-30-8-11-32-12-9-30/h2-3,5-6,13-16H,4,7-12H2,1H3,(H,28,29,31)/b22-14- |
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| InChIKey | BUDGSBIZCIHODS-HMAPJEAMSA-N |
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| XLogP | 4.23 |
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| TPSA | 63.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.51 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 52943859) is (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is Cc1cc(/C=C2\C(=O)Nc3ncc(F)cc32)c2ccccc(OCCCN3CCOCC3)c1-2.
What is the InChIKey of (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is BUDGSBIZCIHODS-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17-13-18(14-22-21-15-19(27)16-28-25(21)29-26(22)31)20-5-2-3-6-23(24(17)20)33-10-4-7-30-8-11-32-12-9-30/h2-3,5-6,13-16H,4,7-12H2,1H3,(H,28,29,31)/b22-14-.
What are the key properties of (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
(3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 447.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropoxy)azulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 52943859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).