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

C27H23FN6O3 — CID 75182768

IUPAC1-(2-fluorophenyl)ethyl N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=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)
InChIKeyIDQDMOPAZRGJKM-UHFFFAOYSA-N
MW498.52 g/mol
LogP5.87
Rot. Bonds7

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

1-(2-fluorophenyl)ethyl N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 75182768) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 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 Name1-(2-fluorophenyl)ethyl N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID75182768
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name1-(2-fluorophenyl)ethyl N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=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)
InChIKeyIDQDMOPAZRGJKM-UHFFFAOYSA-N
XLogP5.87
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 1-(2-fluorophenyl)ethyl N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 75182768) is 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 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 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)OC(C)c1ccccc1F.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 1-(2-fluorophenyl)ethyl N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
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 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 75182768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).