About 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (PubChem CID 69199414) has the molecular formula C30H34FN3O
and a molecular weight of 471.62 g/mol. Its IUPAC name is 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
Molecular Properties
| Compound Name | 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine |
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| PubChem CID | 69199414 |
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| Molecular Formula | C30H34FN3O |
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| Molecular Weight | 471.62 g/mol |
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| Exact Mass | 471.27 |
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| IUPAC Name | 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine |
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| SMILES | Fc1ccc2c(c1)OCc1ccccc1N2CC1CCCN1CCc1ccc(N2CCCC2)cc1 |
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| InChI | InChI=1S/C30H34FN3O/c31-25-11-14-29-30(20-25)35-22-24-6-1-2-8-28(24)34(29)21-27-7-5-18-33(27)19-15-23-9-12-26(13-10-23)32-16-3-4-17-32/h1-2,6,8-14,20,27H,3-5,7,15-19,21-22H2 |
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| InChIKey | PVEGQLLYGYDWEC-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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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 | 471.62 |
| LogP ≤ 5 | 6.16 |
| 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 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (CID 69199414) is 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is Fc1ccc2c(c1)OCc1ccccc1N2CC1CCCN1CCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is PVEGQLLYGYDWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O/c31-25-11-14-29-30(20-25)35-22-24-6-1-2-8-28(24)34(29)21-27-7-5-18-33(27)19-15-23-9-12-26(13-10-23)32-16-3-4-17-32/h1-2,6,8-14,20,27H,3-5,7,15-19,21-22H2.
What are the key properties of 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 471.62 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 69199414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).