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

C21H15ClFN3O4 — CID 50764253

IUPAC3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
SMILESCc1cc2nc(COc3ccccc3NC(=O)c3ccc(F)c(Cl)c3)cc(=O)n2o1
InChIInChI=1S/C21H15ClFN3O4/c1-12-8-19-24-14(10-20(27)26(19)30-12)11-29-18-5-3-2-4-17(18)25-21(28)13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H,25,28)
InChIKeyNVOJZJUVINGWRR-UHFFFAOYSA-N
MW427.82 g/mol
LogP4.22
Rot. Bonds5

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

3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 50764253) has the molecular formula C21H15ClFN3O4 and a molecular weight of 427.82 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
PubChem CID50764253
Molecular FormulaC21H15ClFN3O4
Molecular Weight427.82 g/mol
Exact Mass427.07
IUPAC Name3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
SMILESCc1cc2nc(COc3ccccc3NC(=O)c3ccc(F)c(Cl)c3)cc(=O)n2o1
InChIInChI=1S/C21H15ClFN3O4/c1-12-8-19-24-14(10-20(27)26(19)30-12)11-29-18-5-3-2-4-17(18)25-21(28)13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H,25,28)
InChIKeyNVOJZJUVINGWRR-UHFFFAOYSA-N
XLogP4.22
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[2-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132257265
3-Chloro-N-(2-ethoxyphenyl)benzamide
CID 722379
2-Fluoro-N-[2-({7-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]benzamide
CID 16030415
2-Fluoro-N-[2-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]benzamide
CID 16030444
2-Chloro-N-[2-({3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methoxy)phenyl]benzamide
CID 16009478
4-Fluoro-N-[2-({7-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]benzamide
CID 16030405
3-[(3-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)benzamide
CID 7312051
2-chloro-4,5-difluoro-N-(2-isopropoxyphenyl)benzamide
CID 600364
N-[5-Methyl-2-({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-A]pyrimidin-5-YL}methoxy)phenyl]-2-(trifluoromethyl)benzamide
CID 50764237
{2-Methyl-7-oxo-7H-[1,2]oxazolo[2,3-A]pyrimidin-5-YL}methyl 2-[2-(2-fluorophenoxy)acetamido]benzoate
CID 50794005
2-Fluoro-N-[5-methyl-2-({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-A]pyrimidin-5-YL}methoxy)phenyl]benzamide
CID 50805889
N-[5-Chloro-2-({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-A]pyrimidin-5-YL}methoxy)phenyl]-3-fluorobenzamide
CID 50805905

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[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-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 50764253) is 3-chloro-4-fluoro-N-[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-[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-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is Cc1cc2nc(COc3ccccc3NC(=O)c3ccc(F)c(Cl)c3)cc(=O)n2o1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
The InChIKey is NVOJZJUVINGWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4/c1-12-8-19-24-14(10-20(27)26(19)30-12)11-29-18-5-3-2-4-17(18)25-21(28)13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H,25,28).
What are the key properties of 3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?
3-chloro-4-fluoro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide has a molecular weight of 427.82 g/mol, XLogP of 4.22, 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-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 50764253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).