2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

C26H24F3N3O8 — CID 91041421

About 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 91041421) has the molecular formula C26H24F3N3O8 and a molecular weight of 563.49 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
• PubChem CID: 91041421
• Molecular Formula: C26H24F3N3O8
• Molecular Weight: 563.49 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
• SMILES: O=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(OCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24F3N3O8/c27-26(28,29)23(33)22(25(34)35)18(14-2-4-19-20(9-14)39-13-38-19)10-17-11-21(32-40-17)37-7-5-16-3-1-15-12-36-8-6-30-24(15)31-16/h1-4,9,11,18,22H,5-8,10,12-13H2,(H,30,31)(H,34,35)
• InChIKey: FLELWDRNZJGLJN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 91041421) is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is O=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(OCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The InChIKey is FLELWDRNZJGLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O8/c27-26(28,29)23(33)22(25(34)35)18(14-2-4-19-20(9-14)39-13-38-19)10-17-11-21(32-40-17)37-7-5-16-3-1-15-12-36-8-6-30-24(15)31-16/h1-4,9,11,18,22H,5-8,10,12-13H2,(H,30,31)(H,34,35).

What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 563.49 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 91041421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).