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

C25H28F3N7O3 — CID 56963026

IUPAC5-(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
SMILESO=C1NCCCNCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C25H28F3N7O3/c26-25(27,28)16-38-24-34-22-31-15-17-3-9-20(10-4-17)37-14-2-12-29-11-1-13-30-21(36)18-5-7-19(8-6-18)32-23(33-22)35-24/h3-10,29H,1-2,11-16H2,(H,30,36)(H2,31,32,33,34,35)
InChIKeyRAVDWNRNZAXIIN-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.66
Rot. Bonds2

About 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

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 56963026) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 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 Name5-(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 CID56963026
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name5-(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
SMILESO=C1NCCCNCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C25H28F3N7O3/c26-25(27,28)16-38-24-34-22-31-15-17-3-9-20(10-4-17)37-14-2-12-29-11-1-13-30-21(36)18-5-7-19(8-6-18)32-23(33-22)35-24/h3-10,29H,1-2,11-16H2,(H,30,36)(H2,31,32,33,34,35)
InChIKeyRAVDWNRNZAXIIN-UHFFFAOYSA-N
XLogP3.66
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
CID 51351899
18-methyl-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 56963195
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
N-tert-butyl-24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-18-carboxamide
CID 56963286
propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 56962383
5-(2,2-difluoropropoxy)-19,22,25-trioxa-2,4,6,8,15,29,38-heptazatetracyclo[29.2.2.210,13.13,7]octatriaconta-1(33),3,5,7(38),10(37),11,13(36),31,34-nonaene-14,30-dione
CID 123926141
5-(2,2,2-trifluoroethoxy)-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaene-14,23-dione
CID 58223039
5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione
CID 58222963
21,21-dioxo-5-(2,2,2-trifluoroethoxy)-14-oxa-21λ6-thia-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),18,24,27-decaen-23-one
CID 76707502
5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),14,21,24-decaen-20-one
CID 77471024
benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione
CID 51352095

Frequently Asked Questions

What is the IUPAC name of 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 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 56963026) is 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 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 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 O=C1NCCCNCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 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 RAVDWNRNZAXIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c26-25(27,28)16-38-24-34-22-31-15-17-3-9-20(10-4-17)37-14-2-12-29-11-1-13-30-21(36)18-5-7-19(8-6-18)32-23(33-22)35-24/h3-10,29H,1-2,11-16H2,(H,30,36)(H2,31,32,33,34,35).
What are the key properties of 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?
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 531.54 g/mol, XLogP of 3.66, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 56963026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).