About 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 172803033) has the molecular formula C32H22F2N6O2
and a molecular weight of 560.56 g/mol. Its IUPAC name is 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide |
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| PubChem CID | 172803033 |
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| Molecular Formula | C32H22F2N6O2 |
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| Molecular Weight | 560.56 g/mol |
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| Exact Mass | 560.18 |
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| IUPAC Name | 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide |
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| SMILES | O=C(NCc1ncccc1F)c1coc(-c2cc(CCc3nc4c(F)cccc4[nH]3)c3cc4ccccc4nc3c2)n1 |
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| InChI | InChI=1S/C32H22F2N6O2/c33-22-7-4-12-35-27(22)16-36-31(41)28-17-42-32(39-28)20-13-18(10-11-29-38-25-9-3-6-23(34)30(25)40-29)21-14-19-5-1-2-8-24(19)37-26(21)15-20/h1-9,12-15,17H,10-11,16H2,(H,36,41)(H,38,40) |
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| InChIKey | RDAFPCDMVGOUMM-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 109.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.56 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 172803033) is 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(-c2cc(CCc3nc4c(F)cccc4[nH]3)c3cc4ccccc4nc3c2)n1.
What is the InChIKey of 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RDAFPCDMVGOUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N6O2/c33-22-7-4-12-35-27(22)16-36-31(41)28-17-42-32(39-28)20-13-18(10-11-29-38-25-9-3-6-23(34)30(25)40-29)21-14-19-5-1-2-8-24(19)37-26(21)15-20/h1-9,12-15,17H,10-11,16H2,(H,36,41)(H,38,40).
What are the key properties of 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-fluoro-1H-benzimidazol-2-yl)ethyl]acridin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 172803033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).