N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide

C21H23Br2ClN2O3 — CID 3289929

IUPACN-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H23Br2ClN2O3/c22-18-13-10-14(19(18)23)17-16(13)20(28)26(21(17)29)9-3-1-2-4-15(27)25-12-7-5-11(24)6-8-12/h5-8,13-14,16-19H,1-4,9-10H2,(H,25,27)
InChIKeyOZWGRPGCTZWAKE-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.62
Rot. Bonds7

About N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide

N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide (PubChem CID 3289929) has the molecular formula C21H23Br2ClN2O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
PubChem CID3289929
Molecular FormulaC21H23Br2ClN2O3
Molecular Weight546.69 g/mol
Exact Mass543.98
IUPAC NameN-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H23Br2ClN2O3/c22-18-13-10-14(19(18)23)17-16(13)20(28)26(21(17)29)9-3-1-2-4-15(27)25-12-7-5-11(24)6-8-12/h5-8,13-14,16-19H,1-4,9-10H2,(H,25,27)
InChIKeyOZWGRPGCTZWAKE-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide
CID 98105998
6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide
CID 98105995
6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,5-dichlorophenyl)hexanamide
CID 98105983
N-(5-chloro-2-hydroxyphenyl)-6-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
CID 124722848
N-(2-chlorophenyl)-6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
CID 98105991
N-(5-chloro-2-methoxyphenyl)-6-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanamide
CID 100807346
N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
CID 19646213
N-(4-bromo-3-chloro-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 5010037
N-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 3765413
6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide
CID 18851917
2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 98164690
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98278913

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide?
The IUPAC name of N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide (CID 3289929) is N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide?
The canonical SMILES for N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide is O=C(CCCCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide?
The InChIKey is OZWGRPGCTZWAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2ClN2O3/c22-18-13-10-14(19(18)23)17-16(13)20(28)26(21(17)29)9-3-1-2-4-15(27)25-12-7-5-11(24)6-8-12/h5-8,13-14,16-19H,1-4,9-10H2,(H,25,27).
What are the key properties of N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide?
N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide has a molecular weight of 546.69 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide is sourced from PubChem (CID 3289929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).