About (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
(2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 3045838) has the molecular formula C28H24ClN5O
and a molecular weight of 481.99 g/mol. Its IUPAC name is (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
Molecular Properties
| Compound Name | (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one |
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| PubChem CID | 3045838 |
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| Molecular Formula | C28H24ClN5O |
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| Molecular Weight | 481.99 g/mol |
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| Exact Mass | 481.17 |
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| IUPAC Name | (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one |
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| SMILES | O=C1/C(=C\N2CCN(c3ccccc3)CC2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12 |
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| InChI | InChI=1S/C28H24ClN5O/c29-21-11-12-25-23(17-21)27(20-7-3-1-4-8-20)30-18-26-31-24(28(35)34(25)26)19-32-13-15-33(16-14-32)22-9-5-2-6-10-22/h1-12,17,19H,13-16,18H2/b24-19+ |
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| InChIKey | SBWFIBFWKMJHKM-LYBHJNIJSA-N |
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| XLogP | 4.60 |
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| TPSA | 51.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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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 | 481.99 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (CID 3045838) is (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is O=C1/C(=C\N2CCN(c3ccccc3)CC2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12.
What is the InChIKey of (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is SBWFIBFWKMJHKM-LYBHJNIJSA-N. The full InChI is InChI=1S/C28H24ClN5O/c29-21-11-12-25-23(17-21)27(20-7-3-1-4-8-20)30-18-26-31-24(28(35)34(25)26)19-32-13-15-33(16-14-32)22-9-5-2-6-10-22/h1-12,17,19H,13-16,18H2/b24-19+.
What are the key properties of (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
(2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one has a molecular weight of 481.99 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 3045838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).