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

C16H13ClFN3O5 — CID 7460315

IUPACmethyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1
InChIInChI=1S/C16H13ClFN3O5/c1-8(22)21-16(6-12(19-21)14(24)26-2)7-13(23)20(15(16)25)9-3-4-10(17)11(18)5-9/h3-5H,6-7H2,1-2H3/t16-/m0/s1
InChIKeyQEALEXJPHVCAMA-INIZCTEOSA-N
MW381.75 g/mol
LogP1.26
Rot. Bonds2

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

methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 7460315) has the molecular formula C16H13ClFN3O5 and a molecular weight of 381.75 g/mol. Its IUPAC name is methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID7460315
Molecular FormulaC16H13ClFN3O5
Molecular Weight381.75 g/mol
Exact Mass381.05
IUPAC Namemethyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1
InChIInChI=1S/C16H13ClFN3O5/c1-8(22)21-16(6-12(19-21)14(24)26-2)7-13(23)20(15(16)25)9-3-4-10(17)11(18)5-9/h3-5H,6-7H2,1-2H3/t16-/m0/s1
InChIKeyQEALEXJPHVCAMA-INIZCTEOSA-N
XLogP1.26
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 51.26
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 methyl (5S)-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 methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 7460315) is methyl (5S)-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 methyl (5S)-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 methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3ccc(Cl)c(F)c3)C2=O)C1.
What is the InChIKey of methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is QEALEXJPHVCAMA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13ClFN3O5/c1-8(22)21-16(6-12(19-21)14(24)26-2)7-13(23)20(15(16)25)9-3-4-10(17)11(18)5-9/h3-5H,6-7H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl (5S)-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 381.75 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-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 7460315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).