(21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one

C26H28F3N7O3 — CID 51352055

IUPAC(21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one
SMILESO=C1NC[C@H]2CCCN2CCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C26H28F3N7O3/c27-26(28,29)16-39-25-34-23-31-14-17-3-9-21(10-4-17)38-13-12-36-11-1-2-20(36)15-30-22(37)18-5-7-19(8-6-18)32-24(33-23)35-25/h3-10,20H,1-2,11-16H2,(H,30,37)(H2,31,32,33,34,35)/t20-/m1/s1
InChIKeyFPGZRIHOJHPMOR-HXUWFJFHSA-N
MW543.55 g/mol
LogP3.76
Rot. Bonds2

About (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one

(21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one (PubChem CID 51352055) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one.

Molecular Properties

Compound Name(21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one
PubChem CID51352055
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name(21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one
SMILESO=C1NC[C@H]2CCCN2CCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C26H28F3N7O3/c27-26(28,29)16-39-25-34-23-31-14-17-3-9-21(10-4-17)38-13-12-36-11-1-2-20(36)15-30-22(37)18-5-7-19(8-6-18)32-24(33-23)35-25/h3-10,20H,1-2,11-16H2,(H,30,37)(H2,31,32,33,34,35)/t20-/m1/s1
InChIKeyFPGZRIHOJHPMOR-HXUWFJFHSA-N
XLogP3.76
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one?
The IUPAC name of (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one (CID 51352055) is (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one.
What is the SMILES notation for (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one?
The canonical SMILES for (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one is O=C1NC[C@H]2CCCN2CCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one?
The InChIKey is FPGZRIHOJHPMOR-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c27-26(28,29)16-39-25-34-23-31-14-17-3-9-21(10-4-17)38-13-12-36-11-1-2-20(36)15-30-22(37)18-5-7-19(8-6-18)32-24(33-23)35-25/h3-10,20H,1-2,11-16H2,(H,30,37)(H2,31,32,33,34,35)/t20-/m1/s1.
What are the key properties of (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one?
(21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one has a molecular weight of 543.55 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (21R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,17,23,32-heptazapentacyclo[23.2.2.210,13.13,7.017,21]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaen-24-one is sourced from PubChem (CID 51352055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).