ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate

C30H28N2O4 — CID 102278982

IUPACethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate
SMILESCCOC(=O)C12C(=O)CCN1c1ccccc1C(=O)N(Cc1ccccc1)/C=C/C2c1ccccc1
InChIInChI=1S/C30H28N2O4/c1-2-36-29(35)30-25(23-13-7-4-8-14-23)17-19-31(21-22-11-5-3-6-12-22)28(34)24-15-9-10-16-26(24)32(30)20-18-27(30)33/h3-17,19,25H,2,18,20-21H2,1H3/b19-17+
InChIKeyRQBSIOKCDBPQHL-HTXNQAPBSA-N
MW480.56 g/mol
LogP4.72
Rot. Bonds5

About ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate

ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate (PubChem CID 102278982) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate.

Molecular Properties

Compound Nameethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate
PubChem CID102278982
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Nameethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate
SMILESCCOC(=O)C12C(=O)CCN1c1ccccc1C(=O)N(Cc1ccccc1)/C=C/C2c1ccccc1
InChIInChI=1S/C30H28N2O4/c1-2-36-29(35)30-25(23-13-7-4-8-14-23)17-19-31(21-22-11-5-3-6-12-22)28(34)24-15-9-10-16-26(24)32(30)20-18-27(30)33/h3-17,19,25H,2,18,20-21H2,1H3/b19-17+
InChIKeyRQBSIOKCDBPQHL-HTXNQAPBSA-N
XLogP4.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate?
The IUPAC name of ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate (CID 102278982) is ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate.
What is the SMILES notation for ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate?
The canonical SMILES for ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate is CCOC(=O)C12C(=O)CCN1c1ccccc1C(=O)N(Cc1ccccc1)/C=C/C2c1ccccc1.
What is the InChIKey of ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate?
The InChIKey is RQBSIOKCDBPQHL-HTXNQAPBSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-2-36-29(35)30-25(23-13-7-4-8-14-23)17-19-31(21-22-11-5-3-6-12-22)28(34)24-15-9-10-16-26(24)32(30)20-18-27(30)33/h3-17,19,25H,2,18,20-21H2,1H3/b19-17+.
What are the key properties of ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate?
ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E)-10-benzyl-5,11-dioxo-7-phenyl-2,10-diazatricyclo[10.4.0.02,6]hexadeca-1(16),8,12,14-tetraene-6-carboxylate is sourced from PubChem (CID 102278982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).