About 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 78041793) has the molecular formula C24H26FN5O3
and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile |
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| PubChem CID | 78041793 |
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| Molecular Formula | C24H26FN5O3 |
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| Molecular Weight | 451.50 g/mol |
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| Exact Mass | 451.20 |
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| IUPAC Name | 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile |
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| SMILES | CC1(Cn2cnc3ccc(C#N)cc32)CCCC2(CN(c3cc(C(C)(C)F)no3)C(=O)O2)C1 |
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| InChI | InChI=1S/C24H26FN5O3/c1-22(2,25)19-10-20(33-28-19)30-14-24(32-21(30)31)8-4-7-23(3,12-24)13-29-15-27-17-6-5-16(11-26)9-18(17)29/h5-6,9-10,15H,4,7-8,12-14H2,1-3H3 |
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| InChIKey | YTRXYMJSVISDER-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 97.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.50 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 78041793) is 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC1(Cn2cnc3ccc(C#N)cc32)CCCC2(CN(c3cc(C(C)(C)F)no3)C(=O)O2)C1.
What is the InChIKey of 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is YTRXYMJSVISDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-22(2,25)19-10-20(33-28-19)30-14-24(32-21(30)31)8-4-7-23(3,12-24)13-29-15-27-17-6-5-16(11-26)9-18(17)29/h5-6,9-10,15H,4,7-8,12-14H2,1-3H3.
What are the key properties of 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 451.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 78041793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).