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

C27H25BrN2O3 — CID 19646535

IUPACN-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
SMILESCCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C27H25BrN2O3/c1-2-15-12-17(28)8-11-22(15)29(25(31)16-6-4-3-5-7-16)14-30-26(32)23-18-9-10-19(21-13-20(18)21)24(23)27(30)33/h3-12,18-21,23-24H,2,13-14H2,1H3
InChIKeyIQRADIJXIZEPCH-UHFFFAOYSA-N
MW505.41 g/mol
LogP4.67
Rot. Bonds5

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

N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (PubChem CID 19646535) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
PubChem CID19646535
Molecular FormulaC27H25BrN2O3
Molecular Weight505.41 g/mol
Exact Mass504.10
IUPAC NameN-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
SMILESCCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C27H25BrN2O3/c1-2-15-12-17(28)8-11-22(15)29(25(31)16-6-4-3-5-7-16)14-30-26(32)23-18-9-10-19(21-13-20(18)21)24(23)27(30)33/h3-12,18-21,23-24H,2,13-14H2,1H3
InChIKeyIQRADIJXIZEPCH-UHFFFAOYSA-N
XLogP4.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 54.67
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 N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (CID 19646535) is N-(4-bromo-2-ethylphenyl)-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 N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is CCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The InChIKey is IQRADIJXIZEPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-2-15-12-17(28)8-11-22(15)29(25(31)16-6-4-3-5-7-16)14-30-26(32)23-18-9-10-19(21-13-20(18)21)24(23)27(30)33/h3-12,18-21,23-24H,2,13-14H2,1H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
N-(4-bromo-2-ethylphenyl)-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 505.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-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 19646535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).