2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid

C20H17FN2O3 — CID 56742227

IUPAC2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCc2onc(-c3cccc(F)c3)c2C1
InChIInChI=1S/C20H17FN2O3/c21-15-6-3-5-13(10-15)19-17-12-23(9-8-18(17)26-22-19)11-14-4-1-2-7-16(14)20(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
InChIKeyLIQABAWUDVNRJI-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.74
Rot. Bonds4

About 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid

2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 56742227) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID56742227
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCc2onc(-c3cccc(F)c3)c2C1
InChIInChI=1S/C20H17FN2O3/c21-15-6-3-5-13(10-15)19-17-12-23(9-8-18(17)26-22-19)11-14-4-1-2-7-16(14)20(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
InChIKeyLIQABAWUDVNRJI-UHFFFAOYSA-N
XLogP3.74
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid (CID 56742227) is 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCc2onc(-c3cccc(F)c3)c2C1.
What is the InChIKey of 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The InChIKey is LIQABAWUDVNRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-15-6-3-5-13(10-15)19-17-12-23(9-8-18(17)26-22-19)11-14-4-1-2-7-16(14)20(24)25/h1-7,10H,8-9,11-12H2,(H,24,25).
What are the key properties of 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid has a molecular weight of 352.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 56742227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).