20,20-dimethyl-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

C27H32F3N7O3 — CID 71535387

IUPAC20,20-dimethyl-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
SMILESCC1(C)CNCCCOc2ccc(cc2)CNc2cc(nc(OCC(F)(F)F)n2)Nc2ccc(cn2)C(=O)NC1
InChIInChI=1S/C27H32F3N7O3/c1-26(2)15-31-10-3-11-39-20-7-4-18(5-8-20)13-32-22-12-23(37-25(36-22)40-17-27(28,29)30)35-21-9-6-19(14-33-21)24(38)34-16-26/h4-9,12,14,31H,3,10-11,13,15-17H2,1-2H3,(H,34,38)(H2,32,33,35,36,37)
InChIKeyNLTOXWZPEWDIAG-UHFFFAOYSA-N
MW559.59 g/mol
LogP4.30
Rot. Bonds2

About 20,20-dimethyl-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-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 71535387) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is 20,20-dimethyl-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-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 CID71535387
Molecular FormulaC27H32F3N7O3
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC Name20,20-dimethyl-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
SMILESCC1(C)CNCCCOc2ccc(cc2)CNc2cc(nc(OCC(F)(F)F)n2)Nc2ccc(cn2)C(=O)NC1
InChIInChI=1S/C27H32F3N7O3/c1-26(2)15-31-10-3-11-39-20-7-4-18(5-8-20)13-32-22-12-23(37-25(36-22)40-17-27(28,29)30)35-21-9-6-19(14-33-21)24(38)34-16-26/h4-9,12,14,31H,3,10-11,13,15-17H2,1-2H3,(H,34,38)(H2,32,33,35,36,37)
InChIKeyNLTOXWZPEWDIAG-UHFFFAOYSA-N
XLogP4.30
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 20,20-dimethyl-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-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-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 71535387) is 20,20-dimethyl-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-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-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 CC1(C)CNCCCOc2ccc(cc2)CNc2cc(nc(OCC(F)(F)F)n2)Nc2ccc(cn2)C(=O)NC1.
What is the InChIKey of 20,20-dimethyl-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 NLTOXWZPEWDIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-26(2)15-31-10-3-11-39-20-7-4-18(5-8-20)13-32-22-12-23(37-25(36-22)40-17-27(28,29)30)35-21-9-6-19(14-33-21)24(38)34-16-26/h4-9,12,14,31H,3,10-11,13,15-17H2,1-2H3,(H,34,38)(H2,32,33,35,36,37).
What are the key properties of 20,20-dimethyl-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-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 559.59 g/mol, XLogP of 4.30, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-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 71535387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).