10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one

C26H28F3N7O3 — CID 51352051

IUPAC10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one
SMILESO=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN2CCN1CC2
InChIInChI=1S/C26H28F3N7O3/c27-26(28,29)17-39-25-33-23-30-16-18-2-8-21(9-3-18)38-15-1-10-35-11-13-36(14-12-35)22(37)19-4-6-20(7-5-19)31-24(32-23)34-25/h2-9H,1,10-17H2,(H2,30,31,32,33,34)
InChIKeyFODDQDPZBXPARZ-UHFFFAOYSA-N
MW543.55 g/mol
LogP3.71
Rot. Bonds2

About 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one

10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one (PubChem CID 51352051) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one.

Molecular Properties

Compound Name10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one
PubChem CID51352051
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one
SMILESO=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN2CCN1CC2
InChIInChI=1S/C26H28F3N7O3/c27-26(28,29)17-39-25-33-23-30-16-18-2-8-21(9-3-18)38-15-1-10-35-11-13-36(14-12-35)22(37)19-4-6-20(7-5-19)31-24(32-23)34-25/h2-9H,1,10-17H2,(H2,30,31,32,33,34)
InChIKeyFODDQDPZBXPARZ-UHFFFAOYSA-N
XLogP3.71
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one?
The IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one (CID 51352051) is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one.
What is the SMILES notation for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one?
The canonical SMILES for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one is O=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN2CCN1CC2.
What is the InChIKey of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one?
The InChIKey is FODDQDPZBXPARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c27-26(28,29)17-39-25-33-23-30-16-18-2-8-21(9-3-18)38-15-1-10-35-11-13-36(14-12-35)22(37)19-4-6-20(7-5-19)31-24(32-23)34-25/h2-9H,1,10-17H2,(H2,30,31,32,33,34).
What are the key properties of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one?
10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one has a molecular weight of 543.55 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,23,30-heptazapentacyclo[21.2.2.23,6.215,18.18,12]dotriaconta-3(32),4,6(31),8,10,12(30),15,17,28-nonaen-2-one is sourced from PubChem (CID 51352051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).