ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C17H15ClFN3O5 — CID 7460072

IUPACethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1
InChIInChI=1S/C17H15ClFN3O5/c1-3-27-15(25)13-7-17(22(20-13)9(2)23)8-14(24)21(16(17)26)10-4-5-11(18)12(19)6-10/h4-6H,3,7-8H2,1-2H3/t17-/m1/s1
InChIKeyWUSKGFFEODTQHA-QGZVFWFLSA-N
MW395.77 g/mol
LogP1.65
Rot. Bonds3

About ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 7460072) has the molecular formula C17H15ClFN3O5 and a molecular weight of 395.77 g/mol. Its IUPAC name is ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID7460072
Molecular FormulaC17H15ClFN3O5
Molecular Weight395.77 g/mol
Exact Mass395.07
IUPAC Nameethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1
InChIInChI=1S/C17H15ClFN3O5/c1-3-27-15(25)13-7-17(22(20-13)9(2)23)8-14(24)21(16(17)26)10-4-5-11(18)12(19)6-10/h4-6H,3,7-8H2,1-2H3/t17-/m1/s1
InChIKeyWUSKGFFEODTQHA-QGZVFWFLSA-N
XLogP1.65
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 7460072) is ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1.
What is the InChIKey of ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is WUSKGFFEODTQHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15ClFN3O5/c1-3-27-15(25)13-7-17(22(20-13)9(2)23)8-14(24)21(16(17)26)10-4-5-11(18)12(19)6-10/h4-6H,3,7-8H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 395.77 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 7460072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).