3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

C24H25N3O7 — CID 10004774

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCCO3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O7/c28-23(29)12-16(15-2-4-19-21(11-15)33-14-32-19)10-18-13-22(27-34-18)31-9-6-17-3-5-20-24(26-17)25-7-1-8-30-20/h2-5,11,13,16H,1,6-10,12,14H2,(H,25,26)(H,28,29)
InChIKeyRSOBTNQLFLVQCQ-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.42
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (PubChem CID 10004774) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
PubChem CID10004774
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCCO3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O7/c28-23(29)12-16(15-2-4-19-21(11-15)33-14-32-19)10-18-13-22(27-34-18)31-9-6-17-3-5-20-24(26-17)25-7-1-8-30-20/h2-5,11,13,16H,1,6-10,12,14H2,(H,25,26)(H,28,29)
InChIKeyRSOBTNQLFLVQCQ-UHFFFAOYSA-N
XLogP3.42
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (CID 10004774) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCCO3)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The InChIKey is RSOBTNQLFLVQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c28-23(29)12-16(15-2-4-19-21(11-15)33-14-32-19)10-18-13-22(27-34-18)31-9-6-17-3-5-20-24(26-17)25-7-1-8-30-20/h2-5,11,13,16H,1,6-10,12,14H2,(H,25,26)(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid has a molecular weight of 467.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 10004774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).