About 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one (PubChem CID 90309230) has the molecular formula C27H31FN6O
and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one |
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| PubChem CID | 90309230 |
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| Molecular Formula | C27H31FN6O |
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| Molecular Weight | 474.58 g/mol |
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| Exact Mass | 474.25 |
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| IUPAC Name | 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one |
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| SMILES | CCN(CC)c1cc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2cc1F |
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| InChI | InChI=1S/C27H31FN6O/c1-3-34(4-2)23-14-21-17(13-18(23)28)25(29-22-15-33-11-9-16(22)10-12-33)24(27(35)32-21)26-30-19-7-5-6-8-20(19)31-26/h5-8,13-14,16,22H,3-4,9-12,15H2,1-2H3,(H,30,31)(H2,29,32,35)/t22-/m1/s1 |
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| InChIKey | LGBURUYDCXJLBA-JOCHJYFZSA-N |
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| XLogP | 4.56 |
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| TPSA | 80.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 474.58 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-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)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one (CID 90309230) is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-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)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one is CCN(CC)c1cc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2cc1F.
What is the InChIKey of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one?
The InChIKey is LGBURUYDCXJLBA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-3-34(4-2)23-14-21-17(13-18(23)28)25(29-22-15-33-11-9-16(22)10-12-33)24(27(35)32-21)26-30-19-7-5-6-8-20(19)31-26/h5-8,13-14,16,22H,3-4,9-12,15H2,1-2H3,(H,30,31)(H2,29,32,35)/t22-/m1/s1.
What are the key properties of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one?
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one has a molecular weight of 474.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 90309230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).