methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate

C26H18N2O5 — CID 71698004

IUPACmethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
SMILESCOC(=O)C12C(=O)N(c3ccccc3)C(=O)N1C(C(=O)c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C26H18N2O5/c1-33-24(31)26-20(17-11-5-2-6-12-17)21(22(29)18-13-7-3-8-14-18)28(26)25(32)27(23(26)30)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyRLAIZLFEZAELMF-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.67
Rot. Bonds5

About methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate

methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate (PubChem CID 71698004) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
PubChem CID71698004
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Namemethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
SMILESCOC(=O)C12C(=O)N(c3ccccc3)C(=O)N1C(C(=O)c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C26H18N2O5/c1-33-24(31)26-20(17-11-5-2-6-12-17)21(22(29)18-13-7-3-8-14-18)28(26)25(32)27(23(26)30)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyRLAIZLFEZAELMF-UHFFFAOYSA-N
XLogP3.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
The IUPAC name of methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate (CID 71698004) is methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate.
What is the SMILES notation for methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
The canonical SMILES for methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate is COC(=O)C12C(=O)N(c3ccccc3)C(=O)N1C(C(=O)c1ccccc1)=C2c1ccccc1.
What is the InChIKey of methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
The InChIKey is RLAIZLFEZAELMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c1-33-24(31)26-20(17-11-5-2-6-12-17)21(22(29)18-13-7-3-8-14-18)28(26)25(32)27(23(26)30)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate is sourced from PubChem (CID 71698004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).