[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate

C21H23Br2NO4 — CID 3119390

IUPAC[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C21H23Br2NO4/c1-2-3-4-5-15(25)28-12-8-6-11(7-9-12)24-20(26)16-13-10-14(17(16)21(24)27)19(23)18(13)22/h6-9,13-14,16-19H,2-5,10H2,1H3
InChIKeyXHMNNMCZBVOOBZ-UHFFFAOYSA-N
MW513.23 g/mol
LogP4.45
Rot. Bonds6

About [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate

[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate (PubChem CID 3119390) has the molecular formula C21H23Br2NO4 and a molecular weight of 513.23 g/mol. Its IUPAC name is [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate.

Molecular Properties

Compound Name[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
PubChem CID3119390
Molecular FormulaC21H23Br2NO4
Molecular Weight513.23 g/mol
Exact Mass511.00
IUPAC Name[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C21H23Br2NO4/c1-2-3-4-5-15(25)28-12-8-6-11(7-9-12)24-20(26)16-13-10-14(17(16)21(24)27)19(23)18(13)22/h6-9,13-14,16-19H,2-5,10H2,1H3
InChIKeyXHMNNMCZBVOOBZ-UHFFFAOYSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 6566918
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
CID 3119391
[4-[(1R,2R,6S,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725383
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 124715668
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124719415
[3-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725355
[3-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124718246
[4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate
CID 124723965
butyl 4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277176
pentyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 4147724
pentyl 4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124836712
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
CID 3742273

Frequently Asked Questions

What is the IUPAC name of [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate?
The IUPAC name of [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate (CID 3119390) is [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate.
What is the SMILES notation for [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate?
The canonical SMILES for [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate is CCCCCC(=O)Oc1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1.
What is the InChIKey of [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate?
The InChIKey is XHMNNMCZBVOOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2NO4/c1-2-3-4-5-15(25)28-12-8-6-11(7-9-12)24-20(26)16-13-10-14(17(16)21(24)27)19(23)18(13)22/h6-9,13-14,16-19H,2-5,10H2,1H3.
What are the key properties of [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate?
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate has a molecular weight of 513.23 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate is sourced from PubChem (CID 3119390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).