About 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (PubChem CID 59644026) has the molecular formula C30H34ClN3O
and a molecular weight of 488.08 g/mol. Its IUPAC name is 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
Molecular Properties
| Compound Name | 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine |
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| PubChem CID | 59644026 |
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| Molecular Formula | C30H34ClN3O |
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| Molecular Weight | 488.08 g/mol |
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| Exact Mass | 487.24 |
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| IUPAC Name | 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine |
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| SMILES | Clc1ccc2c(c1)N(C[C@H]1CCCN1CCc1ccc(N3CCCC3)cc1)c1ccccc1OC2 |
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| InChI | InChI=1S/C30H34ClN3O/c31-25-12-11-24-22-35-30-8-2-1-7-28(30)34(29(24)20-25)21-27-6-5-18-33(27)19-15-23-9-13-26(14-10-23)32-16-3-4-17-32/h1-2,7-14,20,27H,3-6,15-19,21-22H2/t27-/m1/s1 |
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| InChIKey | AHHFKSSFLKPNDB-HHHXNRCGSA-N |
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| XLogP | 6.68 |
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| TPSA | 18.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 488.08 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (CID 59644026) is 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is Clc1ccc2c(c1)N(C[C@H]1CCCN1CCc1ccc(N3CCCC3)cc1)c1ccccc1OC2.
What is the InChIKey of 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is AHHFKSSFLKPNDB-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34ClN3O/c31-25-12-11-24-22-35-30-8-2-1-7-28(30)34(29(24)20-25)21-27-6-5-18-33(27)19-15-23-9-13-26(14-10-23)32-16-3-4-17-32/h1-2,7-14,20,27H,3-6,15-19,21-22H2/t27-/m1/s1.
What are the key properties of 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 488.08 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 59644026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).