N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide

C25H21BrN2O3 — CID 124717808

IUPACN-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c1
InChIInChI=1S/C25H21BrN2O3/c1-12-9-14(26)5-8-20(12)27-23(29)13-3-2-4-15(10-13)28-24(30)21-16-6-7-17(19-11-18(16)19)22(21)25(28)31/h2-10,16-19,21-22H,11H2,1H3,(H,27,29)/t16-,17-,18-,19+,21-,22+/m0/s1
InChIKeyZATXHPXIFNMCCP-DVBWKPSCSA-N
MW477.36 g/mol
LogP4.57
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide

N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 124717808) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
PubChem CID124717808
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c1
InChIInChI=1S/C25H21BrN2O3/c1-12-9-14(26)5-8-20(12)27-23(29)13-3-2-4-15(10-13)28-24(30)21-16-6-7-17(19-11-18(16)19)22(21)25(28)31/h2-10,16-19,21-22H,11H2,1H3,(H,27,29)/t16-,17-,18-,19+,21-,22+/m0/s1
InChIKeyZATXHPXIFNMCCP-DVBWKPSCSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.57
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'}

Analyze N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dimethylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98278065
N-(4-bromo-2-ethylphenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 3727108
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]benzamide
CID 124723713
N-(4-bromo-2,3-dimethylphenyl)-3-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124764192
N-(4-bromophenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 5183650
N-(2,4-dimethoxyphenyl)-3-[(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 98147128
N-(3-acetylphenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719358
N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98279148
N-(2,5-dichlorophenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98106164
N-(4-bromo-2-ethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98322446
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 124717808) is N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is Cc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)c1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The InChIKey is ZATXHPXIFNMCCP-DVBWKPSCSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-12-9-14(26)5-8-20(12)27-23(29)13-3-2-4-15(10-13)28-24(30)21-16-6-7-17(19-11-18(16)19)22(21)25(28)31/h2-10,16-19,21-22H,11H2,1H3,(H,27,29)/t16-,17-,18-,19+,21-,22+/m0/s1.
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
N-(4-bromo-2-methylphenyl)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide has a molecular weight of 477.36 g/mol, XLogP of 4.57, 3 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)-3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is sourced from PubChem (CID 124717808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).