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

C26H27F3N4O8 — CID 10325882

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N4O6.C2HF3O2/c29-23(30)12-17(15-5-7-19-20(10-15)33-14-32-19)11-22-27-21(28-34-22)3-1-2-18-6-4-16-13-31-9-8-25-24(16)26-18;3-2(4,5)1(6)7/h4-7,10,17H,1-3,8-9,11-14H2,(H,25,26)(H,29,30);(H,6,7)
InChIKeyHFOIQKYIFLBTDP-UHFFFAOYSA-N
MW580.52 g/mol
LogP3.74
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10325882) has the molecular formula C26H27F3N4O8 and a molecular weight of 580.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10325882
Molecular FormulaC26H27F3N4O8
Molecular Weight580.52 g/mol
Exact Mass580.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N4O6.C2HF3O2/c29-23(30)12-17(15-5-7-19-20(10-15)33-14-32-19)11-22-27-21(28-34-22)3-1-2-18-6-4-16-13-31-9-8-25-24(16)26-18;3-2(4,5)1(6)7/h4-7,10,17H,1-3,8-9,11-14H2,(H,25,26)(H,29,30);(H,6,7)
InChIKeyHFOIQKYIFLBTDP-UHFFFAOYSA-N
XLogP3.74
TPSA166.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-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-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10325882) is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HFOIQKYIFLBTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6.C2HF3O2/c29-23(30)12-17(15-5-7-19-20(10-15)33-14-32-19)11-22-27-21(28-34-22)3-1-2-18-6-4-16-13-31-9-8-25-24(16)26-18;3-2(4,5)1(6)7/h4-7,10,17H,1-3,8-9,11-14H2,(H,25,26)(H,29,30);(H,6,7).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 580.52 g/mol, XLogP of 3.74, 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-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10325882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).