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

C23H19Br2NO4 — CID 3119360

IUPACbenzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C23H19Br2NO4/c24-19-15-10-16(20(19)25)18-17(15)21(27)26(22(18)28)14-8-6-13(7-9-14)23(29)30-11-12-4-2-1-3-5-12/h1-9,15-20H,10-11H2
InChIKeyKBRXGPJHMJHCOO-UHFFFAOYSA-N
MW533.22 g/mol
LogP4.33
Rot. Bonds4

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

benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 3119360) has the molecular formula C23H19Br2NO4 and a molecular weight of 533.22 g/mol. Its IUPAC name is benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID3119360
Molecular FormulaC23H19Br2NO4
Molecular Weight533.22 g/mol
Exact Mass530.97
IUPAC Namebenzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C23H19Br2NO4/c24-19-15-10-16(20(19)25)18-17(15)21(27)26(22(18)28)14-8-6-13(7-9-14)23(29)30-11-12-4-2-1-3-5-12/h1-9,15-20H,10-11H2
InChIKeyKBRXGPJHMJHCOO-UHFFFAOYSA-N
XLogP4.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120673
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-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
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-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 40735718
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98455634
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 4-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723884
(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3696891

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 3119360) is benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is O=C(OCc1ccccc1)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1.
What is the InChIKey of benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is KBRXGPJHMJHCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO4/c24-19-15-10-16(20(19)25)18-17(15)21(27)26(22(18)28)14-8-6-13(7-9-14)23(29)30-11-12-4-2-1-3-5-12/h1-9,15-20H,10-11H2.
What are the key properties of benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 533.22 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 3119360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).