About 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide (PubChem CID 137261880) has the molecular formula C25H21BrN4O5
and a molecular weight of 537.37 g/mol. Its IUPAC name is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide.
Molecular Properties
| Compound Name | 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide |
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| PubChem CID | 137261880 |
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| Molecular Formula | C25H21BrN4O5 |
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| Molecular Weight | 537.37 g/mol |
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| Exact Mass | 536.07 |
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| IUPAC Name | 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide |
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| SMILES | C/C(=N/NC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)c1c(O)cc(C)oc1=O |
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| InChI | InChI=1S/C25H21BrN4O5/c1-14-10-20(31)23(25(34)35-14)15(2)28-29-21(32)13-30-19-9-8-17(26)11-18(19)24(27-12-22(30)33)16-6-4-3-5-7-16/h3-11,31H,12-13H2,1-2H3,(H,29,32)/b28-15- |
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| InChIKey | DCCJIRAOFGDDDP-MBTHVWNTSA-N |
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| XLogP | 3.14 |
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| TPSA | 124.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.37 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
The IUPAC name of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide (CID 137261880) is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide is C/C(=N/NC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)c1c(O)cc(C)oc1=O.
What is the InChIKey of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
The InChIKey is DCCJIRAOFGDDDP-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H21BrN4O5/c1-14-10-20(31)23(25(34)35-14)15(2)28-29-21(32)13-30-19-9-8-17(26)11-18(19)24(27-12-22(30)33)16-6-4-3-5-7-16/h3-11,31H,12-13H2,1-2H3,(H,29,32)/b28-15-.
What are the key properties of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide has a molecular weight of 537.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide is sourced from PubChem (CID 137261880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).