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

C25H25F3N6O5S — CID 76707502

IUPAC21,21-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
SMILESO=C1NS(=O)(=O)CC=CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C25H25F3N6O5S/c26-25(27,28)16-39-24-32-22-29-15-17-5-11-20(12-6-17)38-13-3-1-2-4-14-40(36,37)34-21(35)18-7-9-19(10-8-18)30-23(31-22)33-24/h2,4-12H,1,3,13-16H2,(H,34,35)(H2,29,30,31,32,33)
InChIKeyDRLXJYBXYKTMNI-UHFFFAOYSA-N
MW578.57 g/mol
LogP3.96
Rot. Bonds2

About 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

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 (PubChem CID 76707502) has the molecular formula C25H25F3N6O5S and a molecular weight of 578.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,21-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
PubChem CID76707502
Molecular FormulaC25H25F3N6O5S
Molecular Weight578.57 g/mol
Exact Mass578.16
IUPAC Name21,21-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
SMILESO=C1NS(=O)(=O)CC=CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C25H25F3N6O5S/c26-25(27,28)16-39-24-32-22-29-15-17-5-11-20(12-6-17)38-13-3-1-2-4-14-40(36,37)34-21(35)18-7-9-19(10-8-18)30-23(31-22)33-24/h2,4-12H,1,3,13-16H2,(H,34,35)(H2,29,30,31,32,33)
InChIKeyDRLXJYBXYKTMNI-UHFFFAOYSA-N
XLogP3.96
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate
CID 67475713
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
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-(2,2,2-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
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
methyl 3-[[(19Z)-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate
CID 54673322
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NS(=O)(=O)CC=CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 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?
The InChIKey is DRLXJYBXYKTMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O5S/c26-25(27,28)16-39-24-32-22-29-15-17-5-11-20(12-6-17)38-13-3-1-2-4-14-40(36,37)34-21(35)18-7-9-19(10-8-18)30-23(31-22)33-24/h2,4-12H,1,3,13-16H2,(H,34,35)(H2,29,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 578.57 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76707502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).