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

C24H22N2O3 — CID 21176059

IUPACN-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)c1C
InChIInChI=1S/C24H22N2O3/c1-13-4-3-5-19(14(13)2)25-22(27)15-8-10-18(11-9-15)26-23(28)20-16-6-7-17(12-16)21(20)24(26)29/h3-11,16-17,20-21H,12H2,1-2H3,(H,25,27)/t16-,17-,20+,21+/m1/s1
InChIKeyIMERZWGFLTUWBX-JYWFKMLOSA-N
MW386.45 g/mol
LogP3.87
Rot. Bonds3

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

N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 21176059) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID21176059
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC NameN-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)c1C
InChIInChI=1S/C24H22N2O3/c1-13-4-3-5-19(14(13)2)25-22(27)15-8-10-18(11-9-15)26-23(28)20-16-6-7-17(12-16)21(20)24(26)29/h3-11,16-17,20-21H,12H2,1-2H3,(H,25,27)/t16-,17-,20+,21+/m1/s1
InChIKeyIMERZWGFLTUWBX-JYWFKMLOSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.87
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-(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
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
N-(2,3-dimethylphenyl)-4-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176084
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-(2-chlorophenyl)-4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7377451
4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)benzamide
CID 11947274
N-(2,6-dimethylphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276686
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,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
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
N-(2,6-diethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176041

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 21176059) is N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is IMERZWGFLTUWBX-JYWFKMLOSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-13-4-3-5-19(14(13)2)25-22(27)15-8-10-18(11-9-15)26-23(28)20-16-6-7-17(12-16)21(20)24(26)29/h3-11,16-17,20-21H,12H2,1-2H3,(H,25,27)/t16-,17-,20+,21+/m1/s1.
What are the key properties of N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 386.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 21176059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).