1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one

C23H22F2N4O3 — CID 167333442

IUPAC1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1F
InChIInChI=1S/C23H22F2N4O3/c24-17-11-14(12-18(25)22(17)29-8-2-5-21(29)30)15-3-1-4-16(23(15)31)19-13-20(27-32-19)28-9-6-26-7-10-28/h1,3-4,11-13,26,31H,2,5-10H2
InChIKeySICCMSSYSCFUMJ-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.53
Rot. Bonds4

About 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one

1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one (PubChem CID 167333442) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one
PubChem CID167333442
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1F
InChIInChI=1S/C23H22F2N4O3/c24-17-11-14(12-18(25)22(17)29-8-2-5-21(29)30)15-3-1-4-16(23(15)31)19-13-20(27-32-19)28-9-6-26-7-10-28/h1,3-4,11-13,26,31H,2,5-10H2
InChIKeySICCMSSYSCFUMJ-UHFFFAOYSA-N
XLogP3.53
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one (CID 167333442) is 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1F.
What is the InChIKey of 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one?
The InChIKey is SICCMSSYSCFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c24-17-11-14(12-18(25)22(17)29-8-2-5-21(29)30)15-3-1-4-16(23(15)31)19-13-20(27-32-19)28-9-6-26-7-10-28/h1,3-4,11-13,26,31H,2,5-10H2.
What are the key properties of 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one?
1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one has a molecular weight of 440.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 167333442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).