2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide

C19H20N2O3 — CID 98232283

IUPAC2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1
InChIInChI=1S/C19H20N2O3/c1-11-3-2-4-14(9-11)20-15(22)10-21-18(23)16-12-5-6-13(8-7-12)17(16)19(21)24/h2-6,9,12-13,16-17H,7-8,10H2,1H3,(H,20,22)/t12-,13-,16-,17-/m0/s1
InChIKeyMNHDKRXKCKRZRQ-PYTWLRIVSA-N
MW324.38 g/mol
LogP2.13
Rot. Bonds3

About 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide (PubChem CID 98232283) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide
PubChem CID98232283
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1
InChIInChI=1S/C19H20N2O3/c1-11-3-2-4-14(9-11)20-15(22)10-21-18(23)16-12-5-6-13(8-7-12)17(16)19(21)24/h2-6,9,12-13,16-17H,7-8,10H2,1H3,(H,20,22)/t12-,13-,16-,17-/m0/s1
InChIKeyMNHDKRXKCKRZRQ-PYTWLRIVSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.13
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

2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methylphenyl)acetamide
CID 124714082
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98208587
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide
CID 98304323
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide
CID 98511447
N-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-(3-methylphenyl)acetamide
CID 3398584
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98304386
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304309

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide (CID 98232283) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1.
What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is MNHDKRXKCKRZRQ-PYTWLRIVSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-11-3-2-4-14(9-11)20-15(22)10-21-18(23)16-12-5-6-13(8-7-12)17(16)19(21)24/h2-6,9,12-13,16-17H,7-8,10H2,1H3,(H,20,22)/t12-,13-,16-,17-/m0/s1.
What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide?
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 324.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 98232283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).