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

C21H15ClFN3O4 — CID 50806038

IUPACN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide
SMILESCc1cc2nc(COc3ccc(Cl)cc3NC(=O)c3ccccc3F)cc(=O)n2o1
InChIInChI=1S/C21H15ClFN3O4/c1-12-8-19-24-14(10-20(27)26(19)30-12)11-29-18-7-6-13(22)9-17(18)25-21(28)15-4-2-3-5-16(15)23/h2-10H,11H2,1H3,(H,25,28)
InChIKeyQHPRCPPDSXRNMB-UHFFFAOYSA-N
MW427.82 g/mol
LogP4.22
Rot. Bonds5

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

N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide (PubChem CID 50806038) has the molecular formula C21H15ClFN3O4 and a molecular weight of 427.82 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-fluorobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide
PubChem CID50806038
Molecular FormulaC21H15ClFN3O4
Molecular Weight427.82 g/mol
Exact Mass427.07
IUPAC NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide
SMILESCc1cc2nc(COc3ccc(Cl)cc3NC(=O)c3ccccc3F)cc(=O)n2o1
InChIInChI=1S/C21H15ClFN3O4/c1-12-8-19-24-14(10-20(27)26(19)30-12)11-29-18-7-6-13(22)9-17(18)25-21(28)15-4-2-3-5-16(15)23/h2-10H,11H2,1H3,(H,25,28)
InChIKeyQHPRCPPDSXRNMB-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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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-fluorobenzamide?
The IUPAC name of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide (CID 50806038) is N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide.
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-fluorobenzamide?
The canonical SMILES for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide is Cc1cc2nc(COc3ccc(Cl)cc3NC(=O)c3ccccc3F)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-fluorobenzamide?
The InChIKey is QHPRCPPDSXRNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4/c1-12-8-19-24-14(10-20(27)26(19)30-12)11-29-18-7-6-13(22)9-17(18)25-21(28)15-4-2-3-5-16(15)23/h2-10H,11H2,1H3,(H,25,28).
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-fluorobenzamide?
N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide 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 N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 50806038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).