4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide

C26H22Br2N2O3 — CID 19646515

IUPAC4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
SMILESCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H22Br2N2O3/c1-13-10-16(28)6-9-21(13)29(24(31)14-2-4-15(27)5-3-14)12-30-25(32)22-17-7-8-18(20-11-19(17)20)23(22)26(30)33/h2-10,17-20,22-23H,11-12H2,1H3
InChIKeyLVHFUJIDNFRRGI-UHFFFAOYSA-N
MW570.28 g/mol
LogP5.18
Rot. Bonds4

About 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide

4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (PubChem CID 19646515) has the molecular formula C26H22Br2N2O3 and a molecular weight of 570.28 g/mol. Its IUPAC name is 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
PubChem CID19646515
Molecular FormulaC26H22Br2N2O3
Molecular Weight570.28 g/mol
Exact Mass568.00
IUPAC Name4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
SMILESCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H22Br2N2O3/c1-13-10-16(28)6-9-21(13)29(24(31)14-2-4-15(27)5-3-14)12-30-25(32)22-17-7-8-18(20-11-19(17)20)23(22)26(30)33/h2-10,17-20,22-23H,11-12H2,1H3
InChIKeyLVHFUJIDNFRRGI-UHFFFAOYSA-N
XLogP5.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.28
LogP ≤ 55.18
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The IUPAC name of 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (CID 19646515) is 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is Cc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The InChIKey is LVHFUJIDNFRRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2N2O3/c1-13-10-16(28)6-9-21(13)29(24(31)14-2-4-15(27)5-3-14)12-30-25(32)22-17-7-8-18(20-11-19(17)20)23(22)26(30)33/h2-10,17-20,22-23H,11-12H2,1H3.
What are the key properties of 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide has a molecular weight of 570.28 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is sourced from PubChem (CID 19646515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).