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

C23H20N2O3 — CID 2931711

IUPACN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIInChI=1S/C23H20N2O3/c1-13-5-7-14(8-6-13)21(26)24-17-3-2-4-18(12-17)25-22(27)19-15-9-10-16(11-15)20(19)23(25)28/h2-10,12,15-16,19-20H,11H2,1H3,(H,24,26)
InChIKeyQCEKQRCCLUYETG-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.56
Rot. Bonds3

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

N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide (PubChem CID 2931711) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide
PubChem CID2931711
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC NameN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIInChI=1S/C23H20N2O3/c1-13-5-7-14(8-6-13)21(26)24-17-3-2-4-18(12-17)25-22(27)19-15-9-10-16(11-15)20(19)23(25)28/h2-10,12,15-16,19-20H,11H2,1H3,(H,24,26)
InChIKeyQCEKQRCCLUYETG-UHFFFAOYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 6544821
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide
CID 45270654
N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
CID 11902574
N-(3,4-dimethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23306501
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
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-(2,6-dimethylphenyl)-4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7409758

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide (CID 2931711) is N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1.
What is the InChIKey of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide?
The InChIKey is QCEKQRCCLUYETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-13-5-7-14(8-6-13)21(26)24-17-3-2-4-18(12-17)25-22(27)19-15-9-10-16(11-15)20(19)23(25)28/h2-10,12,15-16,19-20H,11H2,1H3,(H,24,26).
What are the key properties of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide?
N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide has a molecular weight of 372.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 2931711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).