3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H28FN3O11 — CID 171670409

IUPAC3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOc1cc(CCC(=O)N2CCc3onc(-c4ccccc4F)c3C2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H20FN3O4.C6H8O7/c1-2-26-18-11-13(27-22-18)7-8-19(25)24-10-9-17-15(12-24)20(23-28-17)14-5-3-4-6-16(14)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11H,2,7-10,12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyTTYUNPLQOAHRMF-UHFFFAOYSA-N
MW577.52 g/mol
LogP2.14
Rot. Bonds11

About 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670409) has the molecular formula C26H28FN3O11 and a molecular weight of 577.52 g/mol. Its IUPAC name is 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670409
Molecular FormulaC26H28FN3O11
Molecular Weight577.52 g/mol
Exact Mass577.17
IUPAC Name3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOc1cc(CCC(=O)N2CCc3onc(-c4ccccc4F)c3C2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H20FN3O4.C6H8O7/c1-2-26-18-11-13(27-22-18)7-8-19(25)24-10-9-17-15(12-24)20(23-28-17)14-5-3-4-6-16(14)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11H,2,7-10,12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyTTYUNPLQOAHRMF-UHFFFAOYSA-N
XLogP2.14
TPSA213.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic 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-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670409) is 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOc1cc(CCC(=O)N2CCc3onc(-c4ccccc4F)c3C2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is TTYUNPLQOAHRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4.C6H8O7/c1-2-26-18-11-13(27-22-18)7-8-19(25)24-10-9-17-15(12-24)20(23-28-17)14-5-3-4-6-16(14)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11H,2,7-10,12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 577.52 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).