About [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 46239204) has the molecular formula C27H23FN6O3
and a molecular weight of 498.52 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate |
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| PubChem CID | 46239204 |
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| Molecular Formula | C27H23FN6O3 |
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| Molecular Weight | 498.52 g/mol |
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| Exact Mass | 498.18 |
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| IUPAC Name | [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate |
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| SMILES | Cc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F |
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| InChI | InChI=1S/C27H23FN6O3/c1-16-25(29-27(35)36-17(2)22-5-3-4-6-23(22)28)26(37-32-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24-30-33-34-31-24/h3-14,17H,15H2,1-2H3,(H,29,35)(H,30,31,33,34)/t17-/m1/s1 |
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| InChIKey | IDQDMOPAZRGJKM-QGZVFWFLSA-N |
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| XLogP | 5.87 |
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| TPSA | 118.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.52 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 46239204) is [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is IDQDMOPAZRGJKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-16-25(29-27(35)36-17(2)22-5-3-4-6-23(22)28)26(37-32-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24-30-33-34-31-24/h3-14,17H,15H2,1-2H3,(H,29,35)(H,30,31,33,34)/t17-/m1/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 498.52 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 46239204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).