N-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide

C22H25Br3N2O3 — CID 3765413

IUPACN-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C22H25Br3N2O3/c1-11-9-12(23)6-7-15(11)26-16(28)5-3-2-4-8-27-21(29)17-13-10-14(18(17)22(27)30)20(25)19(13)24/h6-7,9,13-14,17-20H,2-5,8,10H2,1H3,(H,26,28)
InChIKeySFGVSKXRNGQQKD-UHFFFAOYSA-N
MW605.17 g/mol
LogP5.03
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide

N-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide (PubChem CID 3765413) has the molecular formula C22H25Br3N2O3 and a molecular weight of 605.17 g/mol. Its IUPAC name is N-(4-bromo-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-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
PubChem CID3765413
Molecular FormulaC22H25Br3N2O3
Molecular Weight605.17 g/mol
Exact Mass601.94
IUPAC NameN-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C22H25Br3N2O3/c1-11-9-12(23)6-7-15(11)26-16(28)5-3-2-4-8-27-21(29)17-13-10-14(18(17)22(27)30)20(25)19(13)24/h6-7,9,13-14,17-20H,2-5,8,10H2,1H3,(H,26,28)
InChIKeySFGVSKXRNGQQKD-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.17
LogP ≤ 55.03
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-3-chloro-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 5010037
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-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 3289929
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
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124716938
N-(4-bromo-2-chlorophenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98087017
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 51575860

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-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-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide (CID 3765413) is N-(4-bromo-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-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-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide is Cc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide?
The InChIKey is SFGVSKXRNGQQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br3N2O3/c1-11-9-12(23)6-7-15(11)26-16(28)5-3-2-4-8-27-21(29)17-13-10-14(18(17)22(27)30)20(25)19(13)24/h6-7,9,13-14,17-20H,2-5,8,10H2,1H3,(H,26,28).
What are the key properties of N-(4-bromo-2-methylphenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide?
N-(4-bromo-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 605.17 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-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 3765413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).