ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate

C31H35F3N6O5 — CID 159493989

About ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate

ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate (PubChem CID 159493989) has the molecular formula C31H35F3N6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate.

Molecular Properties

• Compound Name: ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
• PubChem CID: 159493989
• Molecular Formula: C31H35F3N6O5
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.26
• IUPAC Name: ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
• SMILES: CCOC(=O)N1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NC2(CC2)c2ccc(cc2)OCCC1
• InChI: InChI=1S/C31H35F3N6O5/c1-2-43-29(42)40-16-3-15-35-26(41)22-7-5-21(6-8-22)19-25-36-27(38-28(37-25)45-20-31(32,33)34)39-30(13-14-30)23-9-11-24(12-10-23)44-18-4-17-40/h5-12H,2-4,13-20H2,1H3,(H,35,41)(H,36,37,38,39)
• InChIKey: PIRPNDPBXNEKMQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate?

The IUPAC name of ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate (CID 159493989) is ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate.

What is the SMILES notation for ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate?

The canonical SMILES for ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate is CCOC(=O)N1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NC2(CC2)c2ccc(cc2)OCCC1.

What is the InChIKey of ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate?

The InChIKey is PIRPNDPBXNEKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O5/c1-2-43-29(42)40-16-3-15-35-26(41)22-7-5-21(6-8-22)19-25-36-27(38-28(37-25)45-20-31(32,33)34)39-30(13-14-30)23-9-11-24(12-10-23)44-18-4-17-40/h5-12H,2-4,13-20H2,1H3,(H,35,41)(H,36,37,38,39).

What are the key properties of ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate?

ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate has a molecular weight of 628.65 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate is sourced from PubChem (CID 159493989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).