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

C18H17ClN2O3 — CID 98367184

IUPACN-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3/c19-13-4-2-1-3-12(13)8-20-14(22)9-21-17(23)15-10-5-6-11(7-10)16(15)18(21)24/h1-6,10-11,15-16H,7-9H2,(H,20,22)/t10-,11-,15-,16-/m0/s1
InChIKeyKPHHZKJLTRYNTJ-GREKMHCPSA-N
MW344.80 g/mol
LogP1.76
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98367184) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98367184
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3/c19-13-4-2-1-3-12(13)8-20-14(22)9-21-17(23)15-10-5-6-11(7-10)16(15)18(21)24/h1-6,10-11,15-16H,7-9H2,(H,20,22)/t10-,11-,15-,16-/m0/s1
InChIKeyKPHHZKJLTRYNTJ-GREKMHCPSA-N
XLogP1.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.76
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-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 98182224
N-(2,3-dichlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98583432
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 7272858
N-(3-chloro-2-fluorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98370390
2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 124764080
N-[2-(2-chlorophenoxy)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 55439218
N-[(2-chlorophenyl)methyl]-2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)acetamide
CID 18097267
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenoxyethyl)acetamide
CID 51146551
4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide
CID 55546203
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98186401
N-[2-(3-chlorophenyl)ethyl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98706313
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide
CID 98144418

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98367184) is N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is KPHHZKJLTRYNTJ-GREKMHCPSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-13-4-2-1-3-12(13)8-20-14(22)9-21-17(23)15-10-5-6-11(7-10)16(15)18(21)24/h1-6,10-11,15-16H,7-9H2,(H,20,22)/t10-,11-,15-,16-/m0/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 344.80 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98367184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).