3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide

C22H17IN2O3 — CID 2932126

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
SMILESO=C(Nc1ccc(I)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C22H17IN2O3/c23-15-6-8-16(9-7-15)24-20(26)14-2-1-3-17(11-14)25-21(27)18-12-4-5-13(10-12)19(18)22(25)28/h1-9,11-13,18-19H,10H2,(H,24,26)
InChIKeyWKJQDMOATMYUQY-UHFFFAOYSA-N
MW484.29 g/mol
LogP3.86
Rot. Bonds3

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide (PubChem CID 2932126) has the molecular formula C22H17IN2O3 and a molecular weight of 484.29 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
PubChem CID2932126
Molecular FormulaC22H17IN2O3
Molecular Weight484.29 g/mol
Exact Mass484.03
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
SMILESO=C(Nc1ccc(I)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C22H17IN2O3/c23-15-6-8-16(9-7-15)24-20(26)14-2-1-3-17(11-14)25-21(27)18-12-4-5-13(10-12)19(18)22(25)28/h1-9,11-13,18-19H,10H2,(H,24,26)
InChIKeyWKJQDMOATMYUQY-UHFFFAOYSA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide
CID 2925801
N-[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 1216930
N-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 23306487
N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 7117751
N-(2,3-dimethylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947183
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
N-(3-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7514543
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 6552563
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 2924851
N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide
CID 2931711

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide (CID 2932126) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide is O=C(Nc1ccc(I)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide?
The InChIKey is WKJQDMOATMYUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O3/c23-15-6-8-16(9-7-15)24-20(26)14-2-1-3-17(11-14)25-21(27)18-12-4-5-13(10-12)19(18)22(25)28/h1-9,11-13,18-19H,10H2,(H,24,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide has a molecular weight of 484.29 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide is sourced from PubChem (CID 2932126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).