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

C23H27Br2NO4 — CID 3119391

IUPAC[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C23H27Br2NO4/c1-2-3-4-5-6-7-17(27)30-14-10-8-13(9-11-14)26-22(28)18-15-12-16(19(18)23(26)29)21(25)20(15)24/h8-11,15-16,18-21H,2-7,12H2,1H3
InChIKeyHBXJPCOGFXIIIE-UHFFFAOYSA-N
MW541.28 g/mol
LogP5.23
Rot. Bonds8

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

[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate (PubChem CID 3119391) has the molecular formula C23H27Br2NO4 and a molecular weight of 541.28 g/mol. Its IUPAC name is [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate.

Molecular Properties

Compound Name[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
PubChem CID3119391
Molecular FormulaC23H27Br2NO4
Molecular Weight541.28 g/mol
Exact Mass539.03
IUPAC Name[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C23H27Br2NO4/c1-2-3-4-5-6-7-17(27)30-14-10-8-13(9-11-14)26-22(28)18-15-12-16(19(18)23(26)29)21(25)20(15)24/h8-11,15-16,18-21H,2-7,12H2,1H3
InChIKeyHBXJPCOGFXIIIE-UHFFFAOYSA-N
XLogP5.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.28
LogP ≤ 55.23
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'}

Analyze [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
CID 3119390
[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
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
CID 3742273
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] octanoate
CID 3732888
pentyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 4147724

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] octanoate?
The IUPAC name of [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate (CID 3119391) is [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate.
What is the SMILES notation for [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate?
The canonical SMILES for [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate is CCCCCCCC(=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] octanoate?
The InChIKey is HBXJPCOGFXIIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Br2NO4/c1-2-3-4-5-6-7-17(27)30-14-10-8-13(9-11-14)26-22(28)18-15-12-16(19(18)23(26)29)21(25)20(15)24/h8-11,15-16,18-21H,2-7,12H2,1H3.
What are the key properties of [4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate?
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate has a molecular weight of 541.28 g/mol, XLogP of 5.23, 8 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] octanoate is sourced from PubChem (CID 3119391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).