About 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide
2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide (PubChem CID 4676885) has the molecular formula C23H19BrIN3O
and a molecular weight of 560.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide.
Molecular Properties
| Compound Name | 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide |
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| PubChem CID | 4676885 |
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| Molecular Formula | C23H19BrIN3O |
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| Molecular Weight | 560.23 g/mol |
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| Exact Mass | 558.98 |
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| IUPAC Name | 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide |
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| SMILES | CC(C)(C(=O)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Br)cc1 |
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| InChI | InChI=1S/C23H19BrIN3O/c1-23(2,16-7-9-17(24)10-8-16)22(29)27-21-19-6-4-3-5-15(19)13-28-14-18(25)11-12-20(28)26-21/h3-12,14H,13H2,1-2H3/b27-21- |
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| InChIKey | MKSIFQPLGLXBRK-MEFGMAGPSA-N |
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| XLogP | 5.76 |
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| TPSA | 45.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.23 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide (CID 4676885) is 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide is CC(C)(C(=O)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide?
The InChIKey is MKSIFQPLGLXBRK-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H19BrIN3O/c1-23(2,16-7-9-17(24)10-8-16)22(29)27-21-19-6-4-3-5-15(19)13-28-14-18(25)11-12-20(28)26-21/h3-12,14H,13H2,1-2H3/b27-21-.
What are the key properties of 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide?
2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide has a molecular weight of 560.23 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-methylpropanamide is sourced from PubChem (CID 4676885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).