About (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 58946771) has the molecular formula C23H25ClFN3O2
and a molecular weight of 429.92 g/mol. Its IUPAC name is (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one |
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| PubChem CID | 58946771 |
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| Molecular Formula | C23H25ClFN3O2 |
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| Molecular Weight | 429.92 g/mol |
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| Exact Mass | 429.16 |
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| IUPAC Name | (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one |
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| SMILES | COc1cc(/C=C/C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ccc(F)cc2)C3)c(N)cc1Cl |
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| InChI | InChI=1S/C23H25ClFN3O2/c1-30-22-10-14(21(26)13-20(22)24)2-9-23(29)28-18-7-8-19(28)12-17(11-18)27-16-5-3-15(25)4-6-16/h2-6,9-10,13,17-19,27H,7-8,11-12,26H2,1H3/b9-2+/t17?,18-,19+ |
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| InChIKey | QRVJSVWPRGTCOU-TWSPHTTESA-N |
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| XLogP | 4.72 |
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| TPSA | 67.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 429.92 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 58946771) is (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ccc(F)cc2)C3)c(N)cc1Cl.
What is the InChIKey of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is QRVJSVWPRGTCOU-TWSPHTTESA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-30-22-10-14(21(26)13-20(22)24)2-9-23(29)28-18-7-8-19(28)12-17(11-18)27-16-5-3-15(25)4-6-16/h2-6,9-10,13,17-19,27H,7-8,11-12,26H2,1H3/b9-2+/t17?,18-,19+.
What are the key properties of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 429.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 58946771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).