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

C25H24F3N3O9 — CID 10415528

IUPAC3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1cc(=O)n(CCc2ccc3c(n2)NCCO3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O7.C2HF3O2/c27-21-12-17(9-15(11-22(28)29)14-1-3-18-20(10-14)32-13-31-18)33-26(21)7-5-16-2-4-19-23(25-16)24-6-8-30-19;3-2(4,5)1(6)7/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,28,29);(H,6,7)
InChIKeyWHAPJMJKFCVRLL-UHFFFAOYSA-N
MW567.47 g/mol
LogP3.05
Rot. Bonds8

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

3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10415528) 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-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10415528
Molecular FormulaC25H24F3N3O9
Molecular Weight567.47 g/mol
Exact Mass567.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1cc(=O)n(CCc2ccc3c(n2)NCCO3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O7.C2HF3O2/c27-21-12-17(9-15(11-22(28)29)14-1-3-18-20(10-14)32-13-31-18)33-26(21)7-5-16-2-4-19-23(25-16)24-6-8-30-19;3-2(4,5)1(6)7/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,28,29);(H,6,7)
InChIKeyWHAPJMJKFCVRLL-UHFFFAOYSA-N
XLogP3.05
TPSA162.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-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-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10415528) is 3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-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-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-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(=O)n(CCc2ccc3c(n2)NCCO3)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WHAPJMJKFCVRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7.C2HF3O2/c27-21-12-17(9-15(11-22(28)29)14-1-3-18-20(10-14)32-13-31-18)33-26(21)7-5-16-2-4-19-23(25-16)24-6-8-30-19;3-2(4,5)1(6)7/h1-4,10,12,15H,5-9,11,13H2,(H,24,25)(H,28,29);(H,6,7).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-(1,3-benzodioxol-5-yl)-4-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 567.47 g/mol, XLogP of 3.05, 8 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-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10415528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).