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

C22H24Br3ClN2O3 — CID 5010037

IUPACN-(4-bromo-3-chloro-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
SMILESCc1c(NC(=O)CCCCCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C22H24Br3ClN2O3/c1-10-14(7-6-13(23)20(10)26)27-15(29)5-3-2-4-8-28-21(30)16-11-9-12(17(16)22(28)31)19(25)18(11)24/h6-7,11-12,16-19H,2-5,8-9H2,1H3,(H,27,29)
InChIKeyYLABJBGWIRKLOW-UHFFFAOYSA-N
MW639.61 g/mol
LogP5.69
Rot. Bonds7

About 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

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 (PubChem CID 5010037) has the molecular formula C22H24Br3ClN2O3 and a molecular weight of 639.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-bromo-3-chloro-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
PubChem CID5010037
Molecular FormulaC22H24Br3ClN2O3
Molecular Weight639.61 g/mol
Exact Mass635.90
IUPAC NameN-(4-bromo-3-chloro-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
SMILESCc1c(NC(=O)CCCCCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)ccc(Br)c1Cl
InChIInChI=1S/C22H24Br3ClN2O3/c1-10-14(7-6-13(23)20(10)26)27-15(29)5-3-2-4-8-28-21(30)16-11-9-12(17(16)22(28)31)19(25)18(11)24/h6-7,11-12,16-19H,2-5,8-9H2,1H3,(H,27,29)
InChIKeyYLABJBGWIRKLOW-UHFFFAOYSA-N
XLogP5.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 55.69
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

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-[(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
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
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-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 3289929
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-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124717704
N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124717702
N-(4-bromo-3-chloro-2-methylphenyl)-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 98279823
N-(4-bromo-2,3-dimethylphenyl)-3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279776
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(NC(=O)CCCCCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)ccc(Br)c1Cl.
What is the InChIKey of 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?
The InChIKey is YLABJBGWIRKLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br3ClN2O3/c1-10-14(7-6-13(23)20(10)26)27-15(29)5-3-2-4-8-28-21(30)16-11-9-12(17(16)22(28)31)19(25)18(11)24/h6-7,11-12,16-19H,2-5,8-9H2,1H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 639.61 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5010037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).