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

C26H23BrN2O3 — CID 98322446

IUPACN-(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
SMILESCCc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H23BrN2O3/c1-2-13-11-15(27)5-10-21(13)28-24(30)14-3-6-16(7-4-14)29-25(31)22-17-8-9-18(20-12-19(17)20)23(22)26(29)32/h3-11,17-20,22-23H,2,12H2,1H3,(H,28,30)/t17-,18+,19-,20-,22+,23+/m1/s1
InChIKeyRBJFBZHOWJLXPD-KLNNNFBISA-N
MW491.39 g/mol
LogP4.82
Rot. Bonds4

About 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

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 (PubChem CID 98322446) has the molecular formula C26H23BrN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID98322446
Molecular FormulaC26H23BrN2O3
Molecular Weight491.39 g/mol
Exact Mass490.09
IUPAC NameN-(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
SMILESCCc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H23BrN2O3/c1-2-13-11-15(27)5-10-21(13)28-24(30)14-3-6-16(7-4-14)29-25(31)22-17-8-9-18(20-12-19(17)20)23(22)26(29)32/h3-11,17-20,22-23H,2,12H2,1H3,(H,28,30)/t17-,18+,19-,20-,22+,23+/m1/s1
InChIKeyRBJFBZHOWJLXPD-KLNNNFBISA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.82
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-(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-2,3-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
N-(4-bromo-2-ethylphenyl)-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 98279251
N-(4-bromo-3-chloro-2-methylphenyl)-4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98279984
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
N-(2,4-dichlorophenyl)-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 98284526
N-(2,4-dichlorophenyl)-4-[(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 124712826
N-(2,5-dimethylphenyl)-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 98285413
N-(4-chloro-2-hydroxyphenyl)-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719885
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
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is RBJFBZHOWJLXPD-KLNNNFBISA-N. The full InChI is InChI=1S/C26H23BrN2O3/c1-2-13-11-15(27)5-10-21(13)28-24(30)14-3-6-16(7-4-14)29-25(31)22-17-8-9-18(20-12-19(17)20)23(22)26(29)32/h3-11,17-20,22-23H,2,12H2,1H3,(H,28,30)/t17-,18+,19-,20-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.39 g/mol, XLogP of 4.82, 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-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 is sourced from PubChem (CID 98322446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).