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

C22H23BrN2O3 — CID 98279776

IUPACN-(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
SMILESCc1c(Br)ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1C
InChIInChI=1S/C22H23BrN2O3/c1-10-11(2)17(6-5-16(10)23)24-18(26)7-8-25-21(27)19-12-3-4-13(15-9-14(12)15)20(19)22(25)28/h3-6,12-15,19-20H,7-9H2,1-2H3,(H,24,26)/t12-,13-,14-,15-,19+,20+/m1/s1
InChIKeyVENFRQYFYMXZHF-RXZJUDABSA-N
MW443.34 g/mol
LogP3.45
Rot. Bonds4

About 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

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 (PubChem CID 98279776) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID98279776
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC NameN-(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
SMILESCc1c(Br)ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1C
InChIInChI=1S/C22H23BrN2O3/c1-10-11(2)17(6-5-16(10)23)24-18(26)7-8-25-21(27)19-12-3-4-13(15-9-14(12)15)20(19)22(25)28/h3-6,12-15,19-20H,7-9H2,1-2H3,(H,24,26)/t12-,13-,14-,15-,19+,20+/m1/s1
InChIKeyVENFRQYFYMXZHF-RXZJUDABSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-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 124717147
N-(3-chloro-2-methylphenyl)-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 98279586
N-(4-bromo-5-chloro-2-methylphenyl)-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 98279797
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-[(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-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-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-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
N-(4-bromophenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124719293
N-(2-chlorophenyl)-3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124724001
3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxyphenyl)propanamide
CID 98330413
N-(4-bromo-2,3-dimethylphenyl)-4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98322442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Br)ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1C.
What is the InChIKey of 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?
The InChIKey is VENFRQYFYMXZHF-RXZJUDABSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-10-11(2)17(6-5-16(10)23)24-18(26)7-8-25-21(27)19-12-3-4-13(15-9-14(12)15)20(19)22(25)28/h3-6,12-15,19-20H,7-9H2,1-2H3,(H,24,26)/t12-,13-,14-,15-,19+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98279776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).