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

C22H17ClFN3O5 — CID 50806099

IUPACN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide
SMILESCc1cc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccc(F)cc3)cc(=O)n2o1
InChIInChI=1S/C22H17ClFN3O5/c1-13-8-20-25-16(10-22(29)27(20)32-13)11-31-19-7-2-14(23)9-18(19)26-21(28)12-30-17-5-3-15(24)4-6-17/h2-10H,11-12H2,1H3,(H,26,28)
InChIKeyDRDUAYFLLPOXFY-UHFFFAOYSA-N
MW457.85 g/mol
LogP3.98
Rot. Bonds7

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

N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide (PubChem CID 50806099) has the molecular formula C22H17ClFN3O5 and a molecular weight of 457.85 g/mol. Its IUPAC name is N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide
PubChem CID50806099
Molecular FormulaC22H17ClFN3O5
Molecular Weight457.85 g/mol
Exact Mass457.08
IUPAC NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide
SMILESCc1cc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccc(F)cc3)cc(=O)n2o1
InChIInChI=1S/C22H17ClFN3O5/c1-13-8-20-25-16(10-22(29)27(20)32-13)11-31-19-7-2-14(23)9-18(19)26-21(28)12-30-17-5-3-15(24)4-6-17/h2-10H,11-12H2,1H3,(H,26,28)
InChIKeyDRDUAYFLLPOXFY-UHFFFAOYSA-N
XLogP3.98
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide (CID 50806099) is N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide is Cc1cc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccc(F)cc3)cc(=O)n2o1.
What is the InChIKey of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is DRDUAYFLLPOXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5/c1-13-8-20-25-16(10-22(29)27(20)32-13)11-31-19-7-2-14(23)9-18(19)26-21(28)12-30-17-5-3-15(24)4-6-17/h2-10H,11-12H2,1H3,(H,26,28).
What are the key properties of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide?
N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 457.85 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 50806099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).