ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate

C30H35F3N6O5 — CID 149245135

About ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate

ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate (PubChem CID 149245135) has the molecular formula C30H35F3N6O5 and a molecular weight of 616.64 g/mol. Its IUPAC name is ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate.

Molecular Properties

• Compound Name: ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
• PubChem CID: 149245135
• Molecular Formula: C30H35F3N6O5
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.26
• IUPAC Name: ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
• SMILES: CCOC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1
• InChI: InChI=1S/C30H35F3N6O5/c1-2-42-29(41)39-15-3-4-17-43-24-12-8-22(9-13-24)19-35-27-36-25(37-28(38-27)44-20-30(31,32)33)18-21-6-10-23(11-7-21)26(40)34-14-5-16-39/h6-13H,2-5,14-20H2,1H3,(H,34,40)(H,35,36,37,38)
• InChIKey: XMYNDWGFVRUFHL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

The IUPAC name of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate (CID 149245135) is ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate.

What is the SMILES notation for ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

The canonical SMILES for ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate is CCOC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.

What is the InChIKey of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

The InChIKey is XMYNDWGFVRUFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O5/c1-2-42-29(41)39-15-3-4-17-43-24-12-8-22(9-13-24)19-35-27-36-25(37-28(38-27)44-20-30(31,32)33)18-21-6-10-23(11-7-21)26(40)34-14-5-16-39/h6-13H,2-5,14-20H2,1H3,(H,34,40)(H,35,36,37,38).

What are the key properties of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate has a molecular weight of 616.64 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate is sourced from PubChem (CID 149245135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).