N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C23H20N2O3 — CID 23314733

IUPACN-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C23H20N2O3/c26-21(24-13-14-4-2-1-3-5-14)15-8-10-18(11-9-15)25-22(27)19-16-6-7-17(12-16)20(19)23(25)28/h1-11,16-17,19-20H,12-13H2,(H,24,26)/t16-,17-,19-,20+/m0/s1
InChIKeyXXLFAQQYEKZPQR-QGZVKYPTSA-N
MW372.42 g/mol
LogP2.93
Rot. Bonds4

About N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 23314733) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID23314733
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC NameN-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C23H20N2O3/c26-21(24-13-14-4-2-1-3-5-14)15-8-10-18(11-9-15)25-22(27)19-16-6-7-17(12-16)20(19)23(25)28/h1-11,16-17,19-20H,12-13H2,(H,24,26)/t16-,17-,19-,20+/m0/s1
InChIKeyXXLFAQQYEKZPQR-QGZVKYPTSA-N
XLogP2.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.93
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'}

Analyze N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide with MolForge

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Related Compounds

N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276683
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzamide
CID 2931769
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180379
4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylbenzamide
CID 98272705
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
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
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)benzamide
CID 124715550
N-benzyl-3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98330331
N-benzyl-3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98330332

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 23314733) is N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is XXLFAQQYEKZPQR-QGZVKYPTSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-21(24-13-14-4-2-1-3-5-14)15-8-10-18(11-9-15)25-22(27)19-16-6-7-17(12-16)20(19)23(25)28/h1-11,16-17,19-20H,12-13H2,(H,24,26)/t16-,17-,19-,20+/m0/s1.
What are the key properties of N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 372.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 23314733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).