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

C19H18N2O4 — CID 98535911

IUPACN-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C19H18N2O4/c1-10(22)11-4-6-14(7-5-11)20-15(23)9-21-18(24)16-12-2-3-13(8-12)17(16)19(21)25/h2-7,12-13,16-17H,8-9H2,1H3,(H,20,23)/t12-,13-,16-,17+/m0/s1
InChIKeyWDXHIPJRNGZMKX-MGBSGCIJSA-N
MW338.36 g/mol
LogP1.63
Rot. Bonds4

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

N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98535911) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98535911
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C19H18N2O4/c1-10(22)11-4-6-14(7-5-11)20-15(23)9-21-18(24)16-12-2-3-13(8-12)17(16)19(21)25/h2-7,12-13,16-17H,8-9H2,1H3,(H,20,23)/t12-,13-,16-,17+/m0/s1
InChIKeyWDXHIPJRNGZMKX-MGBSGCIJSA-N
XLogP1.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.63
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

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
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98402292
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
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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 51207767
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552
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
methyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 124628761
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)acetamide
CID 19133815

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98535911) is N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is CC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is WDXHIPJRNGZMKX-MGBSGCIJSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10(22)11-4-6-14(7-5-11)20-15(23)9-21-18(24)16-12-2-3-13(8-12)17(16)19(21)25/h2-7,12-13,16-17H,8-9H2,1H3,(H,20,23)/t12-,13-,16-,17+/m0/s1.
What are the key properties of N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 338.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98535911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).