About 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one (PubChem CID 89453736) has the molecular formula C25H27FN6O2
and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one |
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| PubChem CID | 89453736 |
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| Molecular Formula | C25H27FN6O2 |
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| Molecular Weight | 462.53 g/mol |
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| Exact Mass | 462.22 |
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| IUPAC Name | 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one |
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| SMILES | O=c1[nH]c2cc(NCCO)c(F)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 |
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| InChI | InChI=1S/C25H27FN6O2/c26-16-11-15-19(12-20(16)27-7-10-33)31-25(34)22(24-29-17-3-1-2-4-18(17)30-24)23(15)28-21-13-32-8-5-14(21)6-9-32/h1-4,11-12,14,21,27,33H,5-10,13H2,(H,29,30)(H2,28,31,34)/t21-/m1/s1 |
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| InChIKey | AMRYDNUCOQPFQU-OAQYLSRUSA-N |
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| XLogP | 3.12 |
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| TPSA | 109.07 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 462.53 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one?
The IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one (CID 89453736) is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one?
The canonical SMILES for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one is O=c1[nH]c2cc(NCCO)c(F)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one?
The InChIKey is AMRYDNUCOQPFQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27FN6O2/c26-16-11-15-19(12-20(16)27-7-10-33)31-25(34)22(24-29-17-3-1-2-4-18(17)30-24)23(15)28-21-13-32-8-5-14(21)6-9-32/h1-4,11-12,14,21,27,33H,5-10,13H2,(H,29,30)(H2,28,31,34)/t21-/m1/s1.
What are the key properties of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one?
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one has a molecular weight of 462.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one is sourced from PubChem (CID 89453736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).