[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

C23H27Br2NO4 — CID 124719415

IUPAC[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
SMILESCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=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/t15-,16-,18-,19-,20-,21+/m1/s1
InChIKeyHBXJPCOGFXIIIE-VJQWSGFBSA-N
MW541.28 g/mol
LogP5.23
Rot. Bonds8

About [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

[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 (PubChem CID 124719415) has the molecular formula C23H27Br2NO4 and a molecular weight of 541.28 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID124719415
Molecular FormulaC23H27Br2NO4
Molecular Weight541.28 g/mol
Exact Mass539.03
IUPAC Name[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
SMILESCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=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/t15-,16-,18-,19-,20-,21+/m1/s1
InChIKeyHBXJPCOGFXIIIE-VJQWSGFBSA-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-[(1R,2S,6S,7R,8S,9R)-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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1.
What is the InChIKey of [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?
The InChIKey is HBXJPCOGFXIIIE-VJQWSGFBSA-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/t15-,16-,18-,19-,20-,21+/m1/s1.
What are the key properties of [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?
[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 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-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate is sourced from PubChem (CID 124719415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).