About (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone (PubChem CID 174076175) has the molecular formula C20H22ClFN4O2
and a molecular weight of 404.87 g/mol. Its IUPAC name is (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone |
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| PubChem CID | 174076175 |
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| Molecular Formula | C20H22ClFN4O2 |
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| Molecular Weight | 404.87 g/mol |
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| Exact Mass | 404.14 |
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| IUPAC Name | (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone |
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| SMILES | C#C/C(F)=C(\N=CC)N1CCN(C(=O)N2CCC(O)c3cc(Cl)ccc32)CC1 |
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| InChI | InChI=1S/C20H22ClFN4O2/c1-3-16(22)19(23-4-2)24-9-11-25(12-10-24)20(28)26-8-7-18(27)15-13-14(21)5-6-17(15)26/h1,4-6,13,18,27H,7-12H2,2H3/b19-16-,23-4? |
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| InChIKey | BRIDABZSKYEEOL-NDYUYGHWSA-N |
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| XLogP | 3.18 |
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| TPSA | 59.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 28 |
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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 | 404.87 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone (CID 174076175) is (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone is C#C/C(F)=C(\N=CC)N1CCN(C(=O)N2CCC(O)c3cc(Cl)ccc32)CC1.
What is the InChIKey of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
The InChIKey is BRIDABZSKYEEOL-NDYUYGHWSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-3-16(22)19(23-4-2)24-9-11-25(12-10-24)20(28)26-8-7-18(27)15-13-14(21)5-6-17(15)26/h1,4-6,13,18,27H,7-12H2,2H3/b19-16-,23-4?.
What are the key properties of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone has a molecular weight of 404.87 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174076175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).