ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate

C28H22BrN3O6 — CID 53391745

About ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate

ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate (PubChem CID 53391745) has the molecular formula C28H22BrN3O6 and a molecular weight of 576.40 g/mol. Its IUPAC name is ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate
• PubChem CID: 53391745
• Molecular Formula: C28H22BrN3O6
• Molecular Weight: 576.40 g/mol
• Exact Mass: 575.07
• IUPAC Name: ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(Br)o1)O2
• InChI: InChI=1S/C28H22BrN3O6/c1-4-36-27(34)16-10-11-18-17(14-16)32-22(15-8-6-5-7-9-15)21-23(30(2)28(35)31(3)26(21)33)24(32)25(38-18)19-12-13-20(29)37-19/h5-14,25H,4H2,1-3H3
• InChIKey: IQTUORHYHHBSMV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 97.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.40
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

The IUPAC name of ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate (CID 53391745) is ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate.

What is the SMILES notation for ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

The canonical SMILES for ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate is CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(Br)o1)O2.

What is the InChIKey of ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

The InChIKey is IQTUORHYHHBSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O6/c1-4-36-27(34)16-10-11-18-17(14-16)32-22(15-8-6-5-7-9-15)21-23(30(2)28(35)31(3)26(21)33)24(32)25(38-18)19-12-13-20(29)37-19/h5-14,25H,4H2,1-3H3.

What are the key properties of ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate has a molecular weight of 576.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate is sourced from PubChem (CID 53391745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).