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

C27H23FN6O3 — CID 66963393

IUPAC2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)OCCc1ccccc1F
InChIInChI=1S/C27H23FN6O3/c1-17-25(29-27(35)36-15-14-21-4-2-3-5-23(21)28)26(32-37-17)22-12-10-20(11-13-22)19-8-6-18(7-9-19)16-24-30-33-34-31-24/h2-13H,14-16H2,1H3,(H,29,35)(H,30,31,33,34)
InChIKeyXIECKJAXYCKOGZ-UHFFFAOYSA-N
MW498.52 g/mol
LogP5.35
Rot. Bonds8

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

2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 66963393) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID66963393
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)OCCc1ccccc1F
InChIInChI=1S/C27H23FN6O3/c1-17-25(29-27(35)36-15-14-21-4-2-3-5-23(21)28)26(32-37-17)22-12-10-20(11-13-22)19-8-6-18(7-9-19)16-24-30-33-34-31-24/h2-13H,14-16H2,1H3,(H,29,35)(H,30,31,33,34)
InChIKeyXIECKJAXYCKOGZ-UHFFFAOYSA-N
XLogP5.35
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 66963393) is 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1NC(=O)OCCc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is XIECKJAXYCKOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-17-25(29-27(35)36-15-14-21-4-2-3-5-23(21)28)26(32-37-17)22-12-10-20(11-13-22)19-8-6-18(7-9-19)16-24-30-33-34-31-24/h2-13H,14-16H2,1H3,(H,29,35)(H,30,31,33,34).
What are the key properties of 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
2-(2-fluorophenyl)ethyl N-[5-methyl-3-[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 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 66963393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).