About (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (PubChem CID 25256437) has the molecular formula C23H22FN5O2
and a molecular weight of 419.46 g/mol. Its IUPAC name is (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one |
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| PubChem CID | 25256437 |
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| Molecular Formula | C23H22FN5O2 |
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| Molecular Weight | 419.46 g/mol |
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| Exact Mass | 419.18 |
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| IUPAC Name | (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one |
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| SMILES | COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 |
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| InChI | InChI=1S/C23H22FN5O2/c1-14-12-28(13-26-14)20-9-4-16(11-21(20)31-3)10-19-22(30)29(23(25)27-19)15(2)17-5-7-18(24)8-6-17/h4-13,15H,1-3H3,(H2,25,27)/b19-10-/t15-/m0/s1 |
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| InChIKey | HWSBKMRAUMWKMJ-HNIBHBHRSA-N |
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| XLogP | 3.59 |
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| TPSA | 85.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 419.46 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (CID 25256437) is (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The InChIKey is HWSBKMRAUMWKMJ-HNIBHBHRSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-12-28(13-26-14)20-9-4-16(11-21(20)31-3)10-19-22(30)29(23(25)27-19)15(2)17-5-7-18(24)8-6-17/h4-13,15H,1-3H3,(H2,25,27)/b19-10-/t15-/m0/s1.
What are the key properties of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one has a molecular weight of 419.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 25256437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).