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

C23H23N3O7 — CID 10008126

IUPAC3-(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
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O7/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/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,27,28)
InChIKeyZDOVARHPJQDDJF-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.03
Rot. Bonds9

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

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 (PubChem CID 10008126) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 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.

Molecular Properties

Compound Name3-(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
PubChem CID10008126
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name3-(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
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O7/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/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,27,28)
InChIKeyZDOVARHPJQDDJF-UHFFFAOYSA-N
XLogP3.03
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
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 (CID 10008126) 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.
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?
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 is 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?
The InChIKey is ZDOVARHPJQDDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7/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/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,27,28).
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?
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 has a molecular weight of 453.45 g/mol, XLogP of 3.03, 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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 10008126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).