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

C26H19BrCl2N2O4 — CID 100808147

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

N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 100808147) has the molecular formula C26H19BrCl2N2O4 and a molecular weight of 574.26 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
• PubChem CID: 100808147
• Molecular Formula: C26H19BrCl2N2O4
• Molecular Weight: 574.26 g/mol
• Exact Mass: 571.99
• IUPAC Name: N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
• SMILES: O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H19BrCl2N2O4/c27-14-4-1-12(2-5-14)21(32)11-30(24(33)13-3-8-19(28)20(29)9-13)31-25(34)22-15-6-7-16(18-10-17(15)18)23(22)26(31)35/h1-9,15-18,22-23H,10-11H2/t15-,16-,17-,18+,22+,23-/m1/s1
• InChIKey: XJDYLCDVWOKHCU-ORUDDXMNSA-N
• XLogP: 5.05
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.26
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

The IUPAC name of N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 100808147) is N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-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-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

The canonical SMILES for N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(Br)cc1.

What is the InChIKey of N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

The InChIKey is XJDYLCDVWOKHCU-ORUDDXMNSA-N. The full InChI is InChI=1S/C26H19BrCl2N2O4/c27-14-4-1-12(2-5-14)21(32)11-30(24(33)13-3-8-19(28)20(29)9-13)31-25(34)22-15-6-7-16(18-10-17(15)18)23(22)26(31)35/h1-9,15-18,22-23H,10-11H2/t15-,16-,17-,18+,22+,23-/m1/s1.

What are the key properties of N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide has a molecular weight of 574.26 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichloro-N-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is sourced from PubChem (CID 100808147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).