tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate

C24H33FN4O8S — CID 156549650

About tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate

tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate (PubChem CID 156549650) has the molecular formula C24H33FN4O8S and a molecular weight of 556.61 g/mol. Its IUPAC name is tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate
• PubChem CID: 156549650
• Molecular Formula: C24H33FN4O8S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.20
• IUPAC Name: tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate
• SMILES: COC[C@H]1CCN(S(=O)(=O)NC(=O)c2coc(N(C(=O)OC(C)(C)C)c3cc(C)c(F)cc3C)n2)CCO1
• InChI: InChI=1S/C24H33FN4O8S/c1-15-12-20(16(2)11-18(15)25)29(23(31)37-24(3,4)5)22-26-19(14-36-22)21(30)27-38(32,33)28-8-7-17(13-34-6)35-10-9-28/h11-12,14,17H,7-10,13H2,1-6H3,(H,27,30)/t17-/m1/s1
• InChIKey: AAFUCVVRZLREJJ-QGZVFWFLSA-N
• XLogP: 3.22
• TPSA: 140.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate (CID 156549650) is tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate is COC[C@H]1CCN(S(=O)(=O)NC(=O)c2coc(N(C(=O)OC(C)(C)C)c3cc(C)c(F)cc3C)n2)CCO1.

What is the InChIKey of tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate?

The InChIKey is AAFUCVVRZLREJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33FN4O8S/c1-15-12-20(16(2)11-18(15)25)29(23(31)37-24(3,4)5)22-26-19(14-36-22)21(30)27-38(32,33)28-8-7-17(13-34-6)35-10-9-28/h11-12,14,17H,7-10,13H2,1-6H3,(H,27,30)/t17-/m1/s1.

What are the key properties of tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate?

tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate has a molecular weight of 556.61 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-fluoro-2,5-dimethylphenyl)-N-[4-[[(7R)-7-(methoxymethyl)-1,4-oxazepan-4-yl]sulfonylcarbamoyl]-1,3-oxazol-2-yl]carbamate is sourced from PubChem (CID 156549650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).