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

C16H13BrN2O3 — CID 7322958

IUPAC3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O3/c17-11-3-1-2-10(7-11)14(20)18-19-15(21)12-8-4-5-9(6-8)13(12)16(19)22/h1-5,7-9,12-13H,6H2,(H,18,20)/t8-,9+,12-,13+
InChIKeyFIMAFPQESYXHQJ-KGOITJQVSA-N
MW361.20 g/mol
LogP1.90
Rot. Bonds2

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

3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 7322958) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID7322958
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O3/c17-11-3-1-2-10(7-11)14(20)18-19-15(21)12-8-4-5-9(6-8)13(12)16(19)22/h1-5,7-9,12-13H,6H2,(H,18,20)/t8-,9+,12-,13+
InChIKeyFIMAFPQESYXHQJ-KGOITJQVSA-N
XLogP1.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 51.90
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

N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide
CID 2304012
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
CID 23306320
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3857832
2-chloro-N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124714552
2-chloro-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7089014
3-chloro-N-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99720978
N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 98293988
3-chloro-N-[(6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 129016583
N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-hydroxynaphthalene-2-carboxamide
CID 124775731
4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide
CID 24999193
N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide
CID 98259989

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 7322958) is 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is FIMAFPQESYXHQJ-KGOITJQVSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-11-3-1-2-10(7-11)14(20)18-19-15(21)12-8-4-5-9(6-8)13(12)16(19)22/h1-5,7-9,12-13H,6H2,(H,18,20)/t8-,9+,12-,13+.
What are the key properties of 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 361.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 7322958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).