About 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 121315841) has the molecular formula C21H24FN7O4
and a molecular weight of 457.47 g/mol. Its IUPAC name is 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
Molecular Properties
| Compound Name | 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one |
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| PubChem CID | 121315841 |
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| Molecular Formula | C21H24FN7O4 |
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| Molecular Weight | 457.47 g/mol |
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| Exact Mass | 457.19 |
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| IUPAC Name | 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one |
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| SMILES | CC1=C(N2CCOC3(CCN(C[C@@H](F)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O |
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| InChI | InChI=1S/C21H24FN7O4/c1-14-17(12-32-19(14)30)28-8-9-33-21(20(28)31)4-6-27(7-5-21)11-16(22)15-2-3-18(23-10-15)29-13-24-25-26-29/h2-3,10,13,16H,4-9,11-12H2,1H3/t16-/m1/s1 |
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| InChIKey | OVFJHIJIDTWZPX-MRXNPFEDSA-N |
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| XLogP | 0.59 |
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| TPSA | 115.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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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 | 457.47 |
| LogP ≤ 5 | 0.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 121315841) is 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is CC1=C(N2CCOC3(CCN(C[C@@H](F)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O.
What is the InChIKey of 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is OVFJHIJIDTWZPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24FN7O4/c1-14-17(12-32-19(14)30)28-8-9-33-21(20(28)31)4-6-27(7-5-21)11-16(22)15-2-3-18(23-10-15)29-13-24-25-26-29/h2-3,10,13,16H,4-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 457.47 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-fluoro-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 121315841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).