About methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate (PubChem CID 89453874) has the molecular formula C31H29FN6O3
and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate.
Molecular Properties
| Compound Name | methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate |
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| PubChem CID | 89453874 |
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| Molecular Formula | C31H29FN6O3 |
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| Molecular Weight | 552.61 g/mol |
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| Exact Mass | 552.23 |
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| IUPAC Name | methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate |
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| SMILES | COC(=O)c1ccc(-c2cc3c(N[C@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2F)c(N)c1 |
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| InChI | InChI=1S/C31H29FN6O3/c1-41-31(40)17-6-7-18(22(33)12-17)19-13-20-25(14-21(19)32)37-30(39)27(29-35-23-4-2-3-5-24(23)36-29)28(20)34-26-15-38-10-8-16(26)9-11-38/h2-7,12-14,16,26H,8-11,15,33H2,1H3,(H,35,36)(H2,34,37,39)/t26-/m0/s1 |
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| InChIKey | PNSNBBQPVGSTKA-SANMLTNESA-N |
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| XLogP | 4.75 |
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| TPSA | 129.13 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.61 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate (CID 89453874) is methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2cc3c(N[C@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
The InChIKey is PNSNBBQPVGSTKA-SANMLTNESA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-41-31(40)17-6-7-18(22(33)12-17)19-13-20-25(14-21(19)32)37-30(39)27(29-35-23-4-2-3-5-24(23)36-29)28(20)34-26-15-38-10-8-16(26)9-11-38/h2-7,12-14,16,26H,8-11,15,33H2,1H3,(H,35,36)(H2,34,37,39)/t26-/m0/s1.
What are the key properties of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate has a molecular weight of 552.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate is sourced from PubChem (CID 89453874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).