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

C22H25Br2ClN2O4 — CID 100807346

IUPACN-(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
SMILESCOc1ccc(Cl)cc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C22H25Br2ClN2O4/c1-31-15-7-6-11(25)9-14(15)26-16(28)5-3-2-4-8-27-21(29)17-12-10-13(18(17)22(27)30)20(24)19(12)23/h6-7,9,12-13,17-20H,2-5,8,10H2,1H3,(H,26,28)/t12-,13-,17+,18+,19-,20-/m1/s1
InChIKeyASSQXHACRQPAIS-ZVSAPRDFSA-N
MW576.71 g/mol
LogP4.63
Rot. Bonds8

About 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

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 (PubChem CID 100807346) has the molecular formula C22H25Br2ClN2O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID100807346
Molecular FormulaC22H25Br2ClN2O4
Molecular Weight576.71 g/mol
Exact Mass573.99
IUPAC NameN-(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
SMILESCOc1ccc(Cl)cc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C22H25Br2ClN2O4/c1-31-15-7-6-11(25)9-14(15)26-16(28)5-3-2-4-8-27-21(29)17-12-10-13(18(17)22(27)30)20(24)19(12)23/h6-7,9,12-13,17-20H,2-5,8,10H2,1H3,(H,26,28)/t12-,13-,17+,18+,19-,20-/m1/s1
InChIKeyASSQXHACRQPAIS-ZVSAPRDFSA-N
XLogP4.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 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 with MolForge

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Related Compounds

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-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 23197985
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-(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)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
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)-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 124716529
6-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(2-methoxyphenyl)hexanamide
CID 19646170
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
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)cc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is ASSQXHACRQPAIS-ZVSAPRDFSA-N. The full InChI is InChI=1S/C22H25Br2ClN2O4/c1-31-15-7-6-11(25)9-14(15)26-16(28)5-3-2-4-8-27-21(29)17-12-10-13(18(17)22(27)30)20(24)19(12)23/h6-7,9,12-13,17-20H,2-5,8,10H2,1H3,(H,26,28)/t12-,13-,17+,18+,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.71 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100807346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).