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

C16H14N2O3 — CID 91653718

IUPAC4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C16H14N2O3/c17-14(19)8-3-5-11(6-4-8)18-15(20)12-9-1-2-10(7-9)13(12)16(18)21/h1-6,9-10,12-13H,7H2,(H2,17,19)/t9-,10+,12?,13?
InChIKeyXFKOPYRJAQQCRU-ASZHBFLOSA-N
MW282.30 g/mol
LogP1.10
Rot. Bonds2

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

4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 91653718) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound Name4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID91653718
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C16H14N2O3/c17-14(19)8-3-5-11(6-4-8)18-15(20)12-9-1-2-10(7-9)13(12)16(18)21/h1-6,9-10,12-13H,7H2,(H2,17,19)/t9-,10+,12?,13?
InChIKeyXFKOPYRJAQQCRU-ASZHBFLOSA-N
XLogP1.10
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 91653718) is 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is NC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is XFKOPYRJAQQCRU-ASZHBFLOSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-14(19)8-3-5-11(6-4-8)18-15(20)12-9-1-2-10(7-9)13(12)16(18)21/h1-6,9-10,12-13H,7H2,(H2,17,19)/t9-,10+,12?,13?.
What are the key properties of 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 282.30 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 91653718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).