About 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 67781027) has the molecular formula C44H31N7O3
and a molecular weight of 705.78 g/mol. Its IUPAC name is 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione |
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| PubChem CID | 67781027 |
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| Molecular Formula | C44H31N7O3 |
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| Molecular Weight | 705.78 g/mol |
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| Exact Mass | 705.25 |
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| IUPAC Name | 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione |
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| SMILES | O=C1[C@H](N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2)c2ccccc2N1Cc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C44H31N7O3/c52-41-34-25-13-14-26-35(34)42(53)50(41)40-43(54)49(37-28-16-15-27-36(37)39(45-40)30-17-5-1-6-18-30)29-38-46-47-48-51(38)44(31-19-7-2-8-20-31,32-21-9-3-10-22-32)33-23-11-4-12-24-33/h1-28,40H,29H2/t40-/m0/s1 |
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| InChIKey | SFSAOSGVNNCGFB-FAIXQHPJSA-N |
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| XLogP | 6.52 |
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| TPSA | 113.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 705.78 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 67781027) is 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is O=C1[C@H](N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2)c2ccccc2N1Cc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The InChIKey is SFSAOSGVNNCGFB-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H31N7O3/c52-41-34-25-13-14-26-35(34)42(53)50(41)40-43(54)49(37-28-16-15-27-36(37)39(45-40)30-17-5-1-6-18-30)29-38-46-47-48-51(38)44(31-19-7-2-8-20-31,32-21-9-3-10-22-32)33-23-11-4-12-24-33/h1-28,40H,29H2/t40-/m0/s1.
What are the key properties of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 705.78 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 67781027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).