3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C23H28F4N4O8S — CID 123864855

About 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 123864855) has the molecular formula C23H28F4N4O8S and a molecular weight of 596.56 g/mol. Its IUPAC name is 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 123864855
• Molecular Formula: C23H28F4N4O8S
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.16
• IUPAC Name: 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CCOc1nn(CC)cc1S(=O)(=O)N1CC(CCC(=O)O)Oc2c(F)cc(NC(=O)OC(C)(C)C(F)(F)F)cc21
• InChI: InChI=1S/C23H28F4N4O8S/c1-5-30-12-17(20(29-30)37-6-2)40(35,36)31-11-14(7-8-18(32)33)38-19-15(24)9-13(10-16(19)31)28-21(34)39-22(3,4)23(25,26)27/h9-10,12,14H,5-8,11H2,1-4H3,(H,28,34)(H,32,33)
• InChIKey: APZZAGNGYBLILS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 123864855) is 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CCOc1nn(CC)cc1S(=O)(=O)N1CC(CCC(=O)O)Oc2c(F)cc(NC(=O)OC(C)(C)C(F)(F)F)cc21.

What is the InChIKey of 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is APZZAGNGYBLILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O8S/c1-5-30-12-17(20(29-30)37-6-2)40(35,36)31-11-14(7-8-18(32)33)38-19-15(24)9-13(10-16(19)31)28-21(34)39-22(3,4)23(25,26)27/h9-10,12,14H,5-8,11H2,1-4H3,(H,28,34)(H,32,33).

What are the key properties of 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 596.56 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 123864855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).