4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

C16H13Br2ClN2O3 — CID 98214634

IUPAC4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13Br2ClN2O3/c17-12-8-5-9(13(12)18)11-10(8)15(23)21(16(11)24)20-14(22)6-1-3-7(19)4-2-6/h1-4,8-13H,5H2,(H,20,22)/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyZYYJIDIYDXXGHG-PTEOKISQSA-N
MW476.55 g/mol
LogP2.76
Rot. Bonds2

About 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 98214634) has the molecular formula C16H13Br2ClN2O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID98214634
Molecular FormulaC16H13Br2ClN2O3
Molecular Weight476.55 g/mol
Exact Mass473.90
IUPAC Name4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13Br2ClN2O3/c17-12-8-5-9(13(12)18)11-10(8)15(23)21(16(11)24)20-14(22)6-1-3-7(19)4-2-6/h1-4,8-13H,5H2,(H,20,22)/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyZYYJIDIYDXXGHG-PTEOKISQSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide 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-chloro-N-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 7005201
4-chloro-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11393741
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
4-chloro-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98044767
4-chloro-N-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
CID 1100992
4-chloro-N-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzamide
CID 6542228
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chlorobenzamide
CID 27904607
4-bromo-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98119767
N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodecan-4-yl)benzamide
CID 126741209
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
3-chloro-N-[(6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 129016583
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 98214634) is 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is O=C(NN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is ZYYJIDIYDXXGHG-PTEOKISQSA-N. The full InChI is InChI=1S/C16H13Br2ClN2O3/c17-12-8-5-9(13(12)18)11-10(8)15(23)21(16(11)24)20-14(22)6-1-3-7(19)4-2-6/h1-4,8-13H,5H2,(H,20,22)/t8-,9-,10-,11-,12+,13+/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 476.55 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 98214634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).