5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one

C24H26F3N7O3 — CID 56962546

IUPAC5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one
SMILESO=C1NCCCNCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C24H26F3N7O3/c25-24(26,27)15-37-23-33-21-30-14-16-2-8-19(9-3-16)36-13-12-28-10-1-11-29-20(35)17-4-6-18(7-5-17)31-22(32-21)34-23/h2-9,28H,1,10-15H2,(H,29,35)(H2,30,31,32,33,34)
InChIKeyPANYRJXRCUVRBA-UHFFFAOYSA-N
MW517.51 g/mol
LogP3.27
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one

5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one (PubChem CID 56962546) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one
PubChem CID56962546
Molecular FormulaC24H26F3N7O3
Molecular Weight517.51 g/mol
Exact Mass517.20
IUPAC Name5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one
SMILESO=C1NCCCNCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C24H26F3N7O3/c25-24(26,27)15-37-23-33-21-30-14-16-2-8-19(9-3-16)36-13-12-28-10-1-11-29-20(35)17-4-6-18(7-5-17)31-22(32-21)34-23/h2-9,28H,1,10-15H2,(H,29,35)(H2,30,31,32,33,34)
InChIKeyPANYRJXRCUVRBA-UHFFFAOYSA-N
XLogP3.27
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one (CID 56962546) is 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one is O=C1NCCCNCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one?
The InChIKey is PANYRJXRCUVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c25-24(26,27)15-37-23-33-21-30-14-16-2-8-19(9-3-16)36-13-12-28-10-1-11-29-20(35)17-4-6-18(7-5-17)31-22(32-21)34-23/h2-9,28H,1,10-15H2,(H,29,35)(H2,30,31,32,33,34).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one?
5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one has a molecular weight of 517.51 g/mol, XLogP of 3.27, 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-2,4,6,8,17,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-22-one is sourced from PubChem (CID 56962546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).