methyl 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

C28H32F3N7O5 — CID 56962381

IUPACmethyl 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
SMILESCOC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1
InChIInChI=1S/C28H32F3N7O5/c1-41-27(40)38-14-2-3-16-42-22-11-5-19(6-12-22)17-33-24-35-25(37-26(36-24)43-18-28(29,30)31)34-21-9-7-20(8-10-21)23(39)32-13-4-15-38/h5-12H,2-4,13-18H2,1H3,(H,32,39)(H2,33,34,35,36,37)
InChIKeyASURAQRKLLPIDT-UHFFFAOYSA-N
MW603.60 g/mol
LogP4.53
Rot. Bonds2

About methyl 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

methyl 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 (PubChem CID 56962381) has the molecular formula C28H32F3N7O5 and a molecular weight of 603.60 g/mol. Its IUPAC name is methyl 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID56962381
Molecular FormulaC28H32F3N7O5
Molecular Weight603.60 g/mol
Exact Mass603.24
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1
InChIInChI=1S/C28H32F3N7O5/c1-41-27(40)38-14-2-3-16-42-22-11-5-19(6-12-22)17-33-24-35-25(37-26(36-24)43-18-28(29,30)31)34-21-9-7-20(8-10-21)23(39)32-13-4-15-38/h5-12H,2-4,13-18H2,1H3,(H,32,39)(H2,33,34,35,36,37)
InChIKeyASURAQRKLLPIDT-UHFFFAOYSA-N
XLogP4.53
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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?
The IUPAC name of methyl 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 56962381) is methyl 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.
What is the SMILES notation for methyl 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?
The canonical SMILES for methyl 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 is COC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1.
What is the InChIKey of methyl 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?
The InChIKey is ASURAQRKLLPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O5/c1-41-27(40)38-14-2-3-16-42-22-11-5-19(6-12-22)17-33-24-35-25(37-26(36-24)43-18-28(29,30)31)34-21-9-7-20(8-10-21)23(39)32-13-4-15-38/h5-12H,2-4,13-18H2,1H3,(H,32,39)(H2,33,34,35,36,37).
What are the key properties of methyl 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?
methyl 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 has a molecular weight of 603.60 g/mol, XLogP of 4.53, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 is sourced from PubChem (CID 56962381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).