4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide

C20H20ClN3O4 — CID 55546203

IUPAC4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4/c21-14-5-3-11(4-6-14)18(26)23-8-7-22-15(25)10-24-19(27)16-12-1-2-13(9-12)17(16)20(24)28/h1-6,12-13,16-17H,7-10H2,(H,22,25)(H,23,26)
InChIKeyIIWUVZQKBOQEDW-UHFFFAOYSA-N
MW401.85 g/mol
LogP0.99
Rot. Bonds6

About 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide

4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide (PubChem CID 55546203) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide
PubChem CID55546203
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4/c21-14-5-3-11(4-6-14)18(26)23-8-7-22-15(25)10-24-19(27)16-12-1-2-13(9-12)17(16)20(24)28/h1-6,12-13,16-17H,7-10H2,(H,22,25)(H,23,26)
InChIKeyIIWUVZQKBOQEDW-UHFFFAOYSA-N
XLogP0.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide 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

N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
CID 47097554
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-trimethylsilylethyl)acetamide
CID 102562408
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
CID 98307452
3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
CID 124777490
N-(5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23306599
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenoxyethyl)acetamide
CID 51146551
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304309
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153684
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylpropyl)acetamide
CID 98869412

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide (CID 55546203) is 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is IIWUVZQKBOQEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-14-5-3-11(4-6-14)18(26)23-8-7-22-15(25)10-24-19(27)16-12-1-2-13(9-12)17(16)20(24)28/h1-6,12-13,16-17H,7-10H2,(H,22,25)(H,23,26).
What are the key properties of 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 401.85 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 55546203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).