3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one

C24H20ClFN4O3 — CID 166165771

IUPAC3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one
SMILESO=c1occn1-c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C24H20ClFN4O3/c25-20-11-15(1-2-21(20)30-9-10-33-24(30)32)18-13-17(26)14-19(23(18)31)16-3-4-28-22(12-16)29-7-5-27-6-8-29/h1-4,9-14,27,31H,5-8H2
InChIKeyMXNKTKHPFISEFD-UHFFFAOYSA-N
MW466.90 g/mol
LogP4.07
Rot. Bonds4

About 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one

3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one (PubChem CID 166165771) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one
PubChem CID166165771
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Name3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one
SMILESO=c1occn1-c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C24H20ClFN4O3/c25-20-11-15(1-2-21(20)30-9-10-33-24(30)32)18-13-17(26)14-19(23(18)31)16-3-4-28-22(12-16)29-7-5-27-6-8-29/h1-4,9-14,27,31H,5-8H2
InChIKeyMXNKTKHPFISEFD-UHFFFAOYSA-N
XLogP4.07
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one?
The IUPAC name of 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one (CID 166165771) is 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one.
What is the SMILES notation for 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one?
The canonical SMILES for 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one is O=c1occn1-c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one?
The InChIKey is MXNKTKHPFISEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c25-20-11-15(1-2-21(20)30-9-10-33-24(30)32)18-13-17(26)14-19(23(18)31)16-3-4-28-22(12-16)29-7-5-27-6-8-29/h1-4,9-14,27,31H,5-8H2.
What are the key properties of 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one?
3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one has a molecular weight of 466.90 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one is sourced from PubChem (CID 166165771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).