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

C27H20N2O5 — CID 71696740

IUPACethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
SMILESCCOC(=O)C12C(=O)N(c3ccccc3)C(=O)N1C(C(=O)c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C27H20N2O5/c1-2-34-25(32)27-21(18-12-6-3-7-13-18)22(23(30)19-14-8-4-9-15-19)29(27)26(33)28(24(27)31)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyCTXUGQBRMYMDHY-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.06
Rot. Bonds6

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

ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate (PubChem CID 71696740) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
PubChem CID71696740
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Nameethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
SMILESCCOC(=O)C12C(=O)N(c3ccccc3)C(=O)N1C(C(=O)c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C27H20N2O5/c1-2-34-25(32)27-21(18-12-6-3-7-13-18)22(23(30)19-14-8-4-9-15-19)29(27)26(33)28(24(27)31)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyCTXUGQBRMYMDHY-UHFFFAOYSA-N
XLogP4.06
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.06
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'}

Analyze ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
CID 71698004
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl (6R,7aR)-6-ethoxy-2,3-dioxo-1,4-diphenyl-6,7-dihydropyrano[4,3-b]pyrrole-7a-carboxylate
CID 10938724
ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 15202325
ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
CID 86700962
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2891433
ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 46738452
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate
CID 14812293
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
The IUPAC name of ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate (CID 71696740) is ethyl 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 ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
The canonical SMILES for ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate is CCOC(=O)C12C(=O)N(c3ccccc3)C(=O)N1C(C(=O)c1ccccc1)=C2c1ccccc1.
What is the InChIKey of ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
The InChIKey is CTXUGQBRMYMDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-2-34-25(32)27-21(18-12-6-3-7-13-18)22(23(30)19-14-8-4-9-15-19)29(27)26(33)28(24(27)31)20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate?
ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate is sourced from PubChem (CID 71696740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).