dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

C23H22FN3O7 — CID 3969534

IUPACdimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C23H22FN3O7/c1-33-22(31)14-9-15(23(32)34-2)11-17(10-14)26-19(28)12-18-20(29)25-7-8-27(18)21(30)13-3-5-16(24)6-4-13/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyWLLLPWSMOQORKE-UHFFFAOYSA-N
MW471.44 g/mol
LogP1.37
Rot. Bonds6

About dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3969534) has the molecular formula C23H22FN3O7 and a molecular weight of 471.44 g/mol. Its IUPAC name is dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID3969534
Molecular FormulaC23H22FN3O7
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Namedimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C23H22FN3O7/c1-33-22(31)14-9-15(23(32)34-2)11-17(10-14)26-19(28)12-18-20(29)25-7-8-27(18)21(30)13-3-5-16(24)6-4-13/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyWLLLPWSMOQORKE-UHFFFAOYSA-N
XLogP1.37
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 3969534) is dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is WLLLPWSMOQORKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O7/c1-33-22(31)14-9-15(23(32)34-2)11-17(10-14)26-19(28)12-18-20(29)25-7-8-27(18)21(30)13-3-5-16(24)6-4-13/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 471.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[1-(4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3969534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).