[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate

C21H18FN5O3 — CID 58539570

IUPAC[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(-c3nn[nH]n3)cc2)c1CC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C21H18FN5O3/c1-12-17(11-19(28)29-13(2)16-5-3-4-6-18(16)22)20(30-25-12)14-7-9-15(10-8-14)21-23-26-27-24-21/h3-10,13H,11H2,1-2H3,(H,23,24,26,27)/t13-/m1/s1
InChIKeyLKUORIMDMDGAGT-CYBMUJFWSA-N
MW407.41 g/mol
LogP3.82
Rot. Bonds6

About [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate

[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate (PubChem CID 58539570) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate
PubChem CID58539570
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(-c3nn[nH]n3)cc2)c1CC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C21H18FN5O3/c1-12-17(11-19(28)29-13(2)16-5-3-4-6-18(16)22)20(30-25-12)14-7-9-15(10-8-14)21-23-26-27-24-21/h3-10,13H,11H2,1-2H3,(H,23,24,26,27)/t13-/m1/s1
InChIKeyLKUORIMDMDGAGT-CYBMUJFWSA-N
XLogP3.82
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate (CID 58539570) is [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate is Cc1noc(-c2ccc(-c3nn[nH]n3)cc2)c1CC(=O)O[C@H](C)c1ccccc1F.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate?
The InChIKey is LKUORIMDMDGAGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-12-17(11-19(28)29-13(2)16-5-3-4-6-18(16)22)20(30-25-12)14-7-9-15(10-8-14)21-23-26-27-24-21/h3-10,13H,11H2,1-2H3,(H,23,24,26,27)/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate?
[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate has a molecular weight of 407.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 58539570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).