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

C27H23FN6O3 — CID 46239204

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
• PubChem CID: 46239204
• Molecular Formula: C27H23FN6O3
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.18
• 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
• SMILES: Cc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
• 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
• InChIKey: IDQDMOPAZRGJKM-QGZVFWFLSA-N
• XLogP: 5.87
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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).