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

C22H17ClFN3O4 — CID 50764142

IUPACN-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide
SMILESCc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccc(C)c(F)c3)cc(=O)n2o1
InChIInChI=1S/C22H17ClFN3O4/c1-12-3-4-14(8-17(12)24)22(29)26-18-6-5-15(23)9-19(18)30-11-16-10-21(28)27-20(25-16)7-13(2)31-27/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyLLORMWXINNXDJU-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.53
Rot. Bonds5

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

N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide (PubChem CID 50764142) has the molecular formula C22H17ClFN3O4 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide
PubChem CID50764142
Molecular FormulaC22H17ClFN3O4
Molecular Weight441.85 g/mol
Exact Mass441.09
IUPAC NameN-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide
SMILESCc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccc(C)c(F)c3)cc(=O)n2o1
InChIInChI=1S/C22H17ClFN3O4/c1-12-3-4-14(8-17(12)24)22(29)26-18-6-5-15(23)9-19(18)30-11-16-10-21(28)27-20(25-16)7-13(2)31-27/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyLLORMWXINNXDJU-UHFFFAOYSA-N
XLogP4.53
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide (CID 50764142) is N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide is Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccc(C)c(F)c3)cc(=O)n2o1.
What is the InChIKey of N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide?
The InChIKey is LLORMWXINNXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4/c1-12-3-4-14(8-17(12)24)22(29)26-18-6-5-15(23)9-19(18)30-11-16-10-21(28)27-20(25-16)7-13(2)31-27/h3-10H,11H2,1-2H3,(H,26,29).
What are the key properties of N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide?
N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide 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 N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 50764142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).