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

C15H12ClFN4O5 — CID 7479099

IUPACethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1
InChIInChI=1S/C15H12ClFN4O5/c1-2-26-13(23)11-6-15(21(18-11)19-25)7-12(22)20(14(15)24)8-3-4-9(16)10(17)5-8/h3-5H,2,6-7H2,1H3/t15-/m0/s1
InChIKeyMHOWFJLJUODTPL-HNNXBMFYSA-N
MW382.74 g/mol
LogP1.79
Rot. Bonds4

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

ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 7479099) has the molecular formula C15H12ClFN4O5 and a molecular weight of 382.74 g/mol. Its IUPAC name is ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID7479099
Molecular FormulaC15H12ClFN4O5
Molecular Weight382.74 g/mol
Exact Mass382.05
IUPAC Nameethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1
InChIInChI=1S/C15H12ClFN4O5/c1-2-26-13(23)11-6-15(21(18-11)19-25)7-12(22)20(14(15)24)8-3-4-9(16)10(17)5-8/h3-5H,2,6-7H2,1H3/t15-/m0/s1
InChIKeyMHOWFJLJUODTPL-HNNXBMFYSA-N
XLogP1.79
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 7479099) is ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1.
What is the InChIKey of ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is MHOWFJLJUODTPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H12ClFN4O5/c1-2-26-13(23)11-6-15(21(18-11)19-25)7-12(22)20(14(15)24)8-3-4-9(16)10(17)5-8/h3-5H,2,6-7H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 382.74 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 7479099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).