3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

C25H24F3N3O9 — CID 10008125

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10008125) has the molecular formula C25H24F3N3O9 and a molecular weight of 567.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 10008125
• Molecular Formula: C25H24F3N3O9
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.15
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O7.C2HF3O2/c27-22(28)11-15(14-1-3-18-20(10-14)32-13-31-18)9-17-12-21(26-33-17)30-7-5-16-2-4-19-23(25-16)24-6-8-29-19;3-2(4,5)1(6)7/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,27,28);(H,6,7)
• InChIKey: VHBSLULZFZITNZ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 162.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10008125) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-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-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-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(OCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VHBSLULZFZITNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7.C2HF3O2/c27-22(28)11-15(14-1-3-18-20(10-14)32-13-31-18)9-17-12-21(26-33-17)30-7-5-16-2-4-19-23(25-16)24-6-8-29-19;3-2(4,5)1(6)7/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,27,28);(H,6,7).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 567.47 g/mol, XLogP of 3.66, 9 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-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10008125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).