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

C22H18FN3O4 — CID 50806042

IUPAC3-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
SMILESCc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H18FN3O4/c1-13-6-7-19(18(8-13)25-22(28)15-4-3-5-16(23)10-15)29-12-17-11-21(27)26-20(24-17)9-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyNMURWEBEQAZUKV-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.87
Rot. Bonds5

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

3-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 50806042) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
PubChem CID50806042
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name3-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
SMILESCc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H18FN3O4/c1-13-6-7-19(18(8-13)25-22(28)15-4-3-5-16(23)10-15)29-12-17-11-21(27)26-20(24-17)9-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyNMURWEBEQAZUKV-UHFFFAOYSA-N
XLogP3.87
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-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-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 50806042) is 3-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-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-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)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
The InChIKey is NMURWEBEQAZUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-13-6-7-19(18(8-13)25-22(28)15-4-3-5-16(23)10-15)29-12-17-11-21(27)26-20(24-17)9-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28).
What are the key properties of 3-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
3-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 407.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-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 50806042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).