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

C17H15IN2O3 — CID 98511447

IUPAC2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(I)c1
InChIInChI=1S/C17H15IN2O3/c18-11-2-1-3-12(7-11)19-13(21)8-20-16(22)14-9-4-5-10(6-9)15(14)17(20)23/h1-5,7,9-10,14-15H,6,8H2,(H,19,21)/t9-,10-,14-,15-/m0/s1
InChIKeyBVTWBDCZLDRIJA-CHPZLBCBSA-N
MW422.22 g/mol
LogP2.04
Rot. Bonds3

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

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide (PubChem CID 98511447) has the molecular formula C17H15IN2O3 and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide
PubChem CID98511447
Molecular FormulaC17H15IN2O3
Molecular Weight422.22 g/mol
Exact Mass422.01
IUPAC Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(I)c1
InChIInChI=1S/C17H15IN2O3/c18-11-2-1-3-12(7-11)19-13(21)8-20-16(22)14-9-4-5-10(6-9)15(14)17(20)23/h1-5,7,9-10,14-15H,6,8H2,(H,19,21)/t9-,10-,14-,15-/m0/s1
InChIKeyBVTWBDCZLDRIJA-CHPZLBCBSA-N
XLogP2.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
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
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-[(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
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-(3-nitrophenyl)acetamide
CID 98208528
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 56507837
ethyl 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 98394290
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)acetamide
CID 19133815
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide?
The IUPAC name of 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) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide is O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(I)c1.
What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide?
The InChIKey is BVTWBDCZLDRIJA-CHPZLBCBSA-N. The full InChI is InChI=1S/C17H15IN2O3/c18-11-2-1-3-12(7-11)19-13(21)8-20-16(22)14-9-4-5-10(6-9)15(14)17(20)23/h1-5,7,9-10,14-15H,6,8H2,(H,19,21)/t9-,10-,14-,15-/m0/s1.
What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide?
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide has a molecular weight of 422.22 g/mol, XLogP of 2.04, 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[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 98511447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).