4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide

C21H16FN3O4 — CID 46258532

IUPAC4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
SMILESCc1cc2nc(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)cc(=O)n2o1
InChIInChI=1S/C21H16FN3O4/c1-13-10-19-23-17(11-20(26)25(19)29-13)12-28-18-8-6-16(7-9-18)24-21(27)14-2-4-15(22)5-3-14/h2-11H,12H2,1H3,(H,24,27)
InChIKeyPKJBUVTZSSMNQM-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.57
Rot. Bonds5

About 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide

4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 46258532) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
PubChem CID46258532
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
SMILESCc1cc2nc(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)cc(=O)n2o1
InChIInChI=1S/C21H16FN3O4/c1-13-10-19-23-17(11-20(26)25(19)29-13)12-28-18-8-6-16(7-9-18)24-21(27)14-2-4-15(22)5-3-14/h2-11H,12H2,1H3,(H,24,27)
InChIKeyPKJBUVTZSSMNQM-UHFFFAOYSA-N
XLogP3.57
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 46258532) is 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is Cc1cc2nc(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)cc(=O)n2o1.
What is the InChIKey of 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
The InChIKey is PKJBUVTZSSMNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-13-10-19-23-17(11-20(26)25(19)29-13)12-28-18-8-6-16(7-9-18)24-21(27)14-2-4-15(22)5-3-14/h2-11H,12H2,1H3,(H,24,27).
What are the key properties of 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide has a molecular weight of 393.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 46258532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).