18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one

C29H34F3N7O4 — CID 56963025

About 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one

18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one (PubChem CID 56963025) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one.

Molecular Properties

• Compound Name: 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
• PubChem CID: 56963025
• Molecular Formula: C29H34F3N7O4
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.26
• IUPAC Name: 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
• SMILES: CC(C)C(=O)N1CCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1
• InChI: InChI=1S/C29H34F3N7O4/c1-19(2)25(41)39-14-3-13-33-24(40)21-7-9-22(10-8-21)35-27-36-26(37-28(38-27)43-18-29(30,31)32)34-17-20-5-11-23(12-6-20)42-16-4-15-39/h5-12,19H,3-4,13-18H2,1-2H3,(H,33,40)(H2,34,35,36,37,38)
• InChIKey: MNDBOACGLCCUNO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

The IUPAC name of 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one (CID 56963025) is 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one.

What is the SMILES notation for 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

The canonical SMILES for 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one is CC(C)C(=O)N1CCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1.

What is the InChIKey of 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

The InChIKey is MNDBOACGLCCUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O4/c1-19(2)25(41)39-14-3-13-33-24(40)21-7-9-22(10-8-21)35-27-36-26(37-28(38-27)43-18-29(30,31)32)34-17-20-5-11-23(12-6-20)42-16-4-15-39/h5-12,19H,3-4,13-18H2,1-2H3,(H,33,40)(H2,34,35,36,37,38).

What are the key properties of 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one has a molecular weight of 601.63 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one is sourced from PubChem (CID 56963025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).