5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione

C29H27F3N8O3 — CID 58222988

IUPAC5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione
SMILESO=C1NCc2ccc(cc2)CCc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)CNC(=O)Nc2cccc(c2)N1
InChIInChI=1S/C29H27F3N8O3/c30-29(31,32)17-43-28-39-24-13-10-18-4-6-19(7-5-18)15-33-26(41)36-22-2-1-3-23(14-22)37-27(42)34-16-20-8-11-21(12-9-20)35-25(38-24)40-28/h1-9,11-12,14H,10,13,15-17H2,(H2,33,36,41)(H2,34,37,42)(H,35,38,39,40)
InChIKeySFULOVRBWSULPE-UHFFFAOYSA-N
MW592.58 g/mol
LogP5.30
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione

5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione (PubChem CID 58222988) has the molecular formula C29H27F3N8O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione
PubChem CID58222988
Molecular FormulaC29H27F3N8O3
Molecular Weight592.58 g/mol
Exact Mass592.22
IUPAC Name5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione
SMILESO=C1NCc2ccc(cc2)CCc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)CNC(=O)Nc2cccc(c2)N1
InChIInChI=1S/C29H27F3N8O3/c30-29(31,32)17-43-28-39-24-13-10-18-4-6-19(7-5-18)15-33-26(41)36-22-2-1-3-23(14-22)37-27(42)34-16-20-8-11-21(12-9-20)35-25(38-24)40-28/h1-9,11-12,14H,10,13,15-17H2,(H2,33,36,41)(H2,34,37,42)(H,35,38,39,40)
InChIKeySFULOVRBWSULPE-UHFFFAOYSA-N
XLogP5.30
TPSA142.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione (CID 58222988) is 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione is O=C1NCc2ccc(cc2)CCc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)CNC(=O)Nc2cccc(c2)N1.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione?
The InChIKey is SFULOVRBWSULPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O3/c30-29(31,32)17-43-28-39-24-13-10-18-4-6-19(7-5-18)15-33-26(41)36-22-2-1-3-23(14-22)37-27(42)34-16-20-8-11-21(12-9-20)35-25(38-24)40-28/h1-9,11-12,14H,10,13,15-17H2,(H2,33,36,41)(H2,34,37,42)(H,35,38,39,40).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione?
5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione has a molecular weight of 592.58 g/mol, XLogP of 5.30, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione is sourced from PubChem (CID 58222988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).