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

C26H26F3N3O9 — CID 10415854

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1cc(=O)n(CCc2ccc3c(n2)NCCOC3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O7.C2HF3O2/c28-22-12-19(9-17(11-23(29)30)15-2-4-20-21(10-15)33-14-32-20)34-27(22)7-5-18-3-1-16-13-31-8-6-25-24(16)26-18;3-2(4,5)1(6)7/h1-4,10,12,17H,5-9,11,13-14H2,(H,25,26)(H,29,30);(H,6,7)
InChIKeyOGVXFEZGBWCOBZ-UHFFFAOYSA-N
MW581.50 g/mol
LogP3.18
Rot. Bonds8

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

3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10415854) has the molecular formula C26H26F3N3O9 and a molecular weight of 581.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10415854
Molecular FormulaC26H26F3N3O9
Molecular Weight581.50 g/mol
Exact Mass581.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1cc(=O)n(CCc2ccc3c(n2)NCCOC3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O7.C2HF3O2/c28-22-12-19(9-17(11-23(29)30)15-2-4-20-21(10-15)33-14-32-20)34-27(22)7-5-18-3-1-16-13-31-8-6-25-24(16)26-18;3-2(4,5)1(6)7/h1-4,10,12,17H,5-9,11,13-14H2,(H,25,26)(H,29,30);(H,6,7)
InChIKeyOGVXFEZGBWCOBZ-UHFFFAOYSA-N
XLogP3.18
TPSA162.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10415854) is 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(Cc1cc(=O)n(CCc2ccc3c(n2)NCCOC3)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OGVXFEZGBWCOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7.C2HF3O2/c28-22-12-19(9-17(11-23(29)30)15-2-4-20-21(10-15)33-14-32-20)34-27(22)7-5-18-3-1-16-13-31-8-6-25-24(16)26-18;3-2(4,5)1(6)7/h1-4,10,12,17H,5-9,11,13-14H2,(H,25,26)(H,29,30);(H,6,7).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 581.50 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-oxo-2-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethyl]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10415854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).