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

C22H17ClFN3O4 — CID 50764238

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

3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 50764238) has the molecular formula C22H17ClFN3O4 and a molecular weight of 441.85 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• PubChem CID: 50764238
• Molecular Formula: C22H17ClFN3O4
• Molecular Weight: 441.85 g/mol
• Exact Mass: 441.09
• IUPAC Name: 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• SMILES: Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C22H17ClFN3O4/c1-12-3-6-19(18(7-12)26-22(29)14-4-5-17(24)16(23)9-14)30-11-15-10-21(28)27-20(25-15)8-13(2)31-27/h3-10H,11H2,1-2H3,(H,26,29)
• InChIKey: INZYPYODVOKUKV-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The IUPAC name of 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 50764238) is 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

What is the SMILES notation for 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The canonical SMILES for 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(F)c(Cl)c2)c1.

What is the InChIKey of 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The InChIKey is INZYPYODVOKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4/c1-12-3-6-19(18(7-12)26-22(29)14-4-5-17(24)16(23)9-14)30-11-15-10-21(28)27-20(25-15)8-13(2)31-27/h3-10H,11H2,1-2H3,(H,26,29).

What are the key properties of 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide has a molecular weight of 441.85 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 50764238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).