About (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile
(1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile (PubChem CID 143319046) has the molecular formula C22H30FN5O2
and a molecular weight of 415.51 g/mol. Its IUPAC name is (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile.
Molecular Properties
| Compound Name | (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile |
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| PubChem CID | 143319046 |
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| Molecular Formula | C22H30FN5O2 |
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| Molecular Weight | 415.51 g/mol |
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| Exact Mass | 415.24 |
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| IUPAC Name | (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile |
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| SMILES | CC(N)CN1C[C@@H]2CC1C(=O)N2Cc1ccc(F)cc1.N#CC1CCCCN1C=O |
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| InChI | InChI=1S/C15H20FN3O.C7H10N2O/c1-10(17)7-18-9-13-6-14(18)15(20)19(13)8-11-2-4-12(16)5-3-11;8-5-7-3-1-2-4-9(7)6-10/h2-5,10,13-14H,6-9,17H2,1H3;6-7H,1-4H2/t10?,13-,14?;/m0./s1 |
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| InChIKey | NNWKUXTUEBATPO-MQYABKEKSA-N |
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| XLogP | 1.48 |
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| TPSA | 93.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 415.51 |
| LogP ≤ 5 | 1.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile?
The IUPAC name of (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile (CID 143319046) is (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile.
What is the SMILES notation for (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile?
The canonical SMILES for (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile is CC(N)CN1C[C@@H]2CC1C(=O)N2Cc1ccc(F)cc1.N#CC1CCCCN1C=O.
What is the InChIKey of (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile?
The InChIKey is NNWKUXTUEBATPO-MQYABKEKSA-N. The full InChI is InChI=1S/C15H20FN3O.C7H10N2O/c1-10(17)7-18-9-13-6-14(18)15(20)19(13)8-11-2-4-12(16)5-3-11;8-5-7-3-1-2-4-9(7)6-10/h2-5,10,13-14H,6-9,17H2,1H3;6-7H,1-4H2/t10?,13-,14?;/m0./s1.
What are the key properties of (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile?
(1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile has a molecular weight of 415.51 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile is sourced from PubChem (CID 143319046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).