About [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium
[1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium (PubChem CID 143948163) has the molecular formula C20H23FN3O+
and a molecular weight of 340.42 g/mol. Its IUPAC name is [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium.
Molecular Properties
| Compound Name | [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium |
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| PubChem CID | 143948163 |
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| Molecular Formula | C20H23FN3O+ |
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| Molecular Weight | 340.42 g/mol |
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| Exact Mass | 340.18 |
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| IUPAC Name | [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium |
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| SMILES | NC1=C(C(=[NH2+])C(=O)N2[C@@H]3C=C[C@H]2CC(c2ccc(F)cc2)C3)CCC1 |
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| InChI | InChI=1S/C20H22FN3O/c21-14-6-4-12(5-7-14)13-10-15-8-9-16(11-13)24(15)20(25)19(23)17-2-1-3-18(17)22/h4-9,13,15-16,23H,1-3,10-11,22H2/p+1/t13?,15-,16+ |
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| InChIKey | UQJSSAWCOKSFFO-VHRNVKJDSA-O |
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| XLogP | 1.44 |
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| TPSA | 71.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 25 |
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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 | 340.42 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium?
The IUPAC name of [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium (CID 143948163) is [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium.
What is the SMILES notation for [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium?
The canonical SMILES for [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium is NC1=C(C(=[NH2+])C(=O)N2[C@@H]3C=C[C@H]2CC(c2ccc(F)cc2)C3)CCC1.
What is the InChIKey of [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium?
The InChIKey is UQJSSAWCOKSFFO-VHRNVKJDSA-O. The full InChI is InChI=1S/C20H22FN3O/c21-14-6-4-12(5-7-14)13-10-15-8-9-16(11-13)24(15)20(25)19(23)17-2-1-3-18(17)22/h4-9,13,15-16,23H,1-3,10-11,22H2/p+1/t13?,15-,16+.
What are the key properties of [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium?
[1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium has a molecular weight of 340.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium is sourced from PubChem (CID 143948163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).