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

C26H24F3N3O8 — CID 90927245

IUPAC2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(=O)n(CCc2ccc3c(n2)NCCOC3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24F3N3O8/c27-26(28,29)23(34)22(25(35)36)18(14-2-4-19-20(9-14)39-13-38-19)10-17-11-21(33)32(40-17)7-5-16-3-1-15-12-37-8-6-30-24(15)31-16/h1-4,9,11,18,22H,5-8,10,12-13H2,(H,30,31)(H,35,36)
InChIKeyWVMVWYAGPPRSIM-UHFFFAOYSA-N
MW563.49 g/mol
LogP2.91
Rot. Bonds9

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

2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 90927245) 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-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID90927245
Molecular FormulaC26H24F3N3O8
Molecular Weight563.49 g/mol
Exact Mass563.15
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(=O)n(CCc2ccc3c(n2)NCCOC3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24F3N3O8/c27-26(28,29)23(34)22(25(35)36)18(14-2-4-19-20(9-14)39-13-38-19)10-17-11-21(33)32(40-17)7-5-16-3-1-15-12-37-8-6-30-24(15)31-16/h1-4,9,11,18,22H,5-8,10,12-13H2,(H,30,31)(H,35,36)
InChIKeyWVMVWYAGPPRSIM-UHFFFAOYSA-N
XLogP2.91
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-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-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 90927245) is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-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-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-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-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-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(=O)n(CCc2ccc3c(n2)NCCOC3)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is WVMVWYAGPPRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O8/c27-26(28,29)23(34)22(25(35)36)18(14-2-4-19-20(9-14)39-13-38-19)10-17-11-21(33)32(40-17)7-5-16-3-1-15-12-37-8-6-30-24(15)31-16/h1-4,9,11,18,22H,5-8,10,12-13H2,(H,30,31)(H,35,36).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
2-[1-(1,3-benzodioxol-5-yl)-2-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 563.49 g/mol, XLogP of 2.91, 9 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-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 90927245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).