20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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

C28H32F3N7O3 — CID 71535671

IUPAC20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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
SMILESC=C1CNCC(C)(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OC1
InChIInChI=1S/C28H32F3N7O3/c1-18-11-32-15-27(2,3)16-35-25(39)20-6-9-22(34-13-20)36-24-10-23(37-26(38-24)41-17-28(29,30)31)33-12-19-4-7-21(8-5-19)40-14-18/h4-10,13,32H,1,11-12,14-17H2,2-3H3,(H,35,39)(H2,33,34,36,37,38)
InChIKeyNCFJZRJRTXGHDK-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.46
Rot. Bonds2

About 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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

20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 71535671) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 Name20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 CID71535671
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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
SMILESC=C1CNCC(C)(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OC1
InChIInChI=1S/C28H32F3N7O3/c1-18-11-32-15-27(2,3)16-35-25(39)20-6-9-22(34-13-20)36-24-10-23(37-26(38-24)41-17-28(29,30)31)33-12-19-4-7-21(8-5-19)40-14-18/h4-10,13,32H,1,11-12,14-17H2,2-3H3,(H,35,39)(H2,33,34,36,37,38)
InChIKeyNCFJZRJRTXGHDK-UHFFFAOYSA-N
XLogP4.46
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 71535671) is 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 C=C1CNCC(C)(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OC1.
What is the InChIKey of 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 NCFJZRJRTXGHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-18-11-32-15-27(2,3)16-35-25(39)20-6-9-22(34-13-20)36-24-10-23(37-26(38-24)41-17-28(29,30)31)33-12-19-4-7-21(8-5-19)40-14-18/h4-10,13,32H,1,11-12,14-17H2,2-3H3,(H,35,39)(H2,33,34,36,37,38).
What are the key properties of 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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?
20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 571.60 g/mol, XLogP of 4.46, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-16-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-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 71535671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).