About 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one
1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one (PubChem CID 167631148) has the molecular formula C54H68F2N10O4
and a molecular weight of 959.20 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one.
Molecular Properties
| Compound Name | 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one |
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| PubChem CID | 167631148 |
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| Molecular Formula | C54H68F2N10O4 |
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| Molecular Weight | 959.20 g/mol |
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| Exact Mass | 958.54 |
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| IUPAC Name | 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one |
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| SMILES | COc1nc2cc(F)c(N3CCN(C4CN(C)C4)CC3)cc2n1C(=O)CCCCc1ccccc1.COc1nc2cc(N3CCN(C4CN(C)C4)CC3)c(F)cc2n1C(=O)CCCCc1ccccc1 |
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| InChI | InChI=1S/2C27H34FN5O2/c1-30-18-21(19-30)31-12-14-32(15-13-31)24-17-23-25(16-22(24)28)33(27(29-23)35-2)26(34)11-7-6-10-20-8-4-3-5-9-20;1-30-18-21(19-30)31-12-14-32(15-13-31)24-17-25-23(16-22(24)28)29-27(35-2)33(25)26(34)11-7-6-10-20-8-4-3-5-9-20/h2*3-5,8-9,16-17,21H,6-7,10-15,18-19H2,1-2H3 |
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| InChIKey | NUXOYJRMFKVDPF-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 107.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 959.20 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one (CID 167631148) is 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one is COc1nc2cc(F)c(N3CCN(C4CN(C)C4)CC3)cc2n1C(=O)CCCCc1ccccc1.COc1nc2cc(N3CCN(C4CN(C)C4)CC3)c(F)cc2n1C(=O)CCCCc1ccccc1.
What is the InChIKey of 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
The InChIKey is NUXOYJRMFKVDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H34FN5O2/c1-30-18-21(19-30)31-12-14-32(15-13-31)24-17-23-25(16-22(24)28)33(27(29-23)35-2)26(34)11-7-6-10-20-8-4-3-5-9-20;1-30-18-21(19-30)31-12-14-32(15-13-31)24-17-25-23(16-22(24)28)29-27(35-2)33(25)26(34)11-7-6-10-20-8-4-3-5-9-20/h2*3-5,8-9,16-17,21H,6-7,10-15,18-19H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one has a molecular weight of 959.20 g/mol, XLogP of 7.35, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 167631148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).