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

C26H25F3N4O7 — CID 90795280

IUPAC2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1nc(CCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25F3N4O7/c27-26(28,29)23(34)22(25(35)36)17(14-5-7-18-19(10-14)39-13-38-18)11-21-32-20(33-40-21)3-1-2-16-6-4-15-12-37-9-8-30-24(15)31-16/h4-7,10,17,22H,1-3,8-9,11-13H2,(H,30,31)(H,35,36)
InChIKeyCUGTVRZDPGGVSR-UHFFFAOYSA-N
MW562.50 g/mol
LogP3.47
Rot. Bonds10

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

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 90795280) has the molecular formula C26H25F3N4O7 and a molecular weight of 562.50 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID90795280
Molecular FormulaC26H25F3N4O7
Molecular Weight562.50 g/mol
Exact Mass562.17
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1nc(CCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25F3N4O7/c27-26(28,29)23(34)22(25(35)36)17(14-5-7-18-19(10-14)39-13-38-18)11-21-32-20(33-40-21)3-1-2-16-6-4-15-12-37-9-8-30-24(15)31-16/h4-7,10,17,22H,1-3,8-9,11-13H2,(H,30,31)(H,35,36)
InChIKeyCUGTVRZDPGGVSR-UHFFFAOYSA-N
XLogP3.47
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 90795280) is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-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-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is O=C(O)C(C(=O)C(F)(F)F)C(Cc1nc(CCCc2ccc3c(n2)NCCOC3)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is CUGTVRZDPGGVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O7/c27-26(28,29)23(34)22(25(35)36)17(14-5-7-18-19(10-14)39-13-38-18)11-21-32-20(33-40-21)3-1-2-16-6-4-15-12-37-9-8-30-24(15)31-16/h4-7,10,17,22H,1-3,8-9,11-13H2,(H,30,31)(H,35,36).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 562.50 g/mol, XLogP of 3.47, 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-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 90795280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).