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

C28H22N2O4 — CID 2925801

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C28H22N2O4/c31-26(29-20-11-13-23(14-12-20)34-22-7-2-1-3-8-22)19-5-4-6-21(16-19)30-27(32)24-17-9-10-18(15-17)25(24)28(30)33/h1-14,16-18,24-25H,15H2,(H,29,31)
InChIKeyJRCQKDQMPZHPBB-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.04
Rot. Bonds5

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide (PubChem CID 2925801) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide
PubChem CID2925801
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C28H22N2O4/c31-26(29-20-11-13-23(14-12-20)34-22-7-2-1-3-8-22)19-5-4-6-21(16-19)30-27(32)24-17-9-10-18(15-17)25(24)28(30)33/h1-14,16-18,24-25H,15H2,(H,29,31)
InChIKeyJRCQKDQMPZHPBB-UHFFFAOYSA-N
XLogP5.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[3-[4-[[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]phenoxy]phenoxy]phenyl]benzamide
CID 99651937
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
CID 2932126
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,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,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 7117751
4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129106811
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98234441
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98258745
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide
CID 124724501
4-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)benzamide
CID 98279390
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238

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-phenoxyphenyl)benzamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide (CID 2925801) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)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-phenoxyphenyl)benzamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide is O=C(Nc1ccc(Oc2ccccc2)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-phenoxyphenyl)benzamide?
The InChIKey is JRCQKDQMPZHPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c31-26(29-20-11-13-23(14-12-20)34-22-7-2-1-3-8-22)19-5-4-6-21(16-19)30-27(32)24-17-9-10-18(15-17)25(24)28(30)33/h1-14,16-18,24-25H,15H2,(H,29,31).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenoxyphenyl)benzamide has a molecular weight of 450.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenoxyphenyl)benzamide is sourced from PubChem (CID 2925801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).