About N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide
N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide (PubChem CID 67302771) has the molecular formula C33H38FN3O3
and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide.
Molecular Properties
| Compound Name | N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide |
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| PubChem CID | 67302771 |
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| Molecular Formula | C33H38FN3O3 |
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| Molecular Weight | 543.68 g/mol |
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| Exact Mass | 543.29 |
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| IUPAC Name | N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide |
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| SMILES | CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2cccc(OC)c2)c2ccc(N3CCOCC3)c(F)c2)cc1 |
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| InChI | InChI=1S/C33H38FN3O3/c1-3-23-7-9-24(10-8-23)19-35-20-28-29(21-35)30(28)22-37(33(38)25-5-4-6-27(17-25)39-2)26-11-12-32(31(34)18-26)36-13-15-40-16-14-36/h4-12,17-18,28-30H,3,13-16,19-22H2,1-2H3 |
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| InChIKey | HBHFQBTXMRMCPP-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 45.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.68 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?
The IUPAC name of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide (CID 67302771) is N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide.
What is the SMILES notation for N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?
The canonical SMILES for N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide is CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2cccc(OC)c2)c2ccc(N3CCOCC3)c(F)c2)cc1.
What is the InChIKey of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?
The InChIKey is HBHFQBTXMRMCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-3-23-7-9-24(10-8-23)19-35-20-28-29(21-35)30(28)22-37(33(38)25-5-4-6-27(17-25)39-2)26-11-12-32(31(34)18-26)36-13-15-40-16-14-36/h4-12,17-18,28-30H,3,13-16,19-22H2,1-2H3.
What are the key properties of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?
N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide has a molecular weight of 543.68 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 67302771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).