N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide

C20H23FN4O5 — CID 10295493

IUPACN-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
SMILESCC(=O)CC(=O)N1CCN(c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2F)CC1
InChIInChI=1S/C20H23FN4O5/c1-13(26)9-19(28)24-7-5-23(6-8-24)18-4-3-15(10-17(18)21)16-11-25(30-20(16)29)12-22-14(2)27/h3-4,10-11H,5-9,12H2,1-2H3,(H,22,27)
InChIKeySXDPNIZZWADREO-UHFFFAOYSA-N
MW418.43 g/mol
LogP0.97
Rot. Bonds6

About N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide

N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide (PubChem CID 10295493) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
PubChem CID10295493
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC NameN-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
SMILESCC(=O)CC(=O)N1CCN(c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2F)CC1
InChIInChI=1S/C20H23FN4O5/c1-13(26)9-19(28)24-7-5-23(6-8-24)18-4-3-15(10-17(18)21)16-11-25(30-20(16)29)12-22-14(2)27/h3-4,10-11H,5-9,12H2,1-2H3,(H,22,27)
InChIKeySXDPNIZZWADREO-UHFFFAOYSA-N
XLogP0.97
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide (CID 10295493) is N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide is CC(=O)CC(=O)N1CCN(c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2F)CC1.
What is the InChIKey of N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
The InChIKey is SXDPNIZZWADREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-13(26)9-19(28)24-7-5-23(6-8-24)18-4-3-15(10-17(18)21)16-11-25(30-20(16)29)12-22-14(2)27/h3-4,10-11H,5-9,12H2,1-2H3,(H,22,27).
What are the key properties of N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?
N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide has a molecular weight of 418.43 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide is sourced from PubChem (CID 10295493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).