19-(2,2-dimethylpropanoyl)-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-nonaen-24-one

C31H38F3N7O4 — CID 56962380

IUPAC19-(2,2-dimethylpropanoyl)-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-nonaen-24-one
SMILESCC(C)(C)C(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1
InChIInChI=1S/C31H38F3N7O4/c1-30(2,3)26(43)41-16-4-5-18-44-24-13-7-21(8-14-24)19-36-27-38-28(40-29(39-27)45-20-31(32,33)34)37-23-11-9-22(10-12-23)25(42)35-15-6-17-41/h7-14H,4-6,15-20H2,1-3H3,(H,35,42)(H2,36,37,38,39,40)
InChIKeyPMNCTSQGMRRMMC-UHFFFAOYSA-N
MW629.68 g/mol
LogP5.34
Rot. Bonds2

About 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one

19-(2,2-dimethylpropanoyl)-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-nonaen-24-one (PubChem CID 56962380) has the molecular formula C31H38F3N7O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one.

Molecular Properties

Compound Name19-(2,2-dimethylpropanoyl)-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-nonaen-24-one
PubChem CID56962380
Molecular FormulaC31H38F3N7O4
Molecular Weight629.68 g/mol
Exact Mass629.29
IUPAC Name19-(2,2-dimethylpropanoyl)-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-nonaen-24-one
SMILESCC(C)(C)C(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1
InChIInChI=1S/C31H38F3N7O4/c1-30(2,3)26(43)41-16-4-5-18-44-24-13-7-21(8-14-24)19-36-27-38-28(40-29(39-27)45-20-31(32,33)34)37-23-11-9-22(10-12-23)25(42)35-15-6-17-41/h7-14H,4-6,15-20H2,1-3H3,(H,35,42)(H2,36,37,38,39,40)
InChIKeyPMNCTSQGMRRMMC-UHFFFAOYSA-N
XLogP5.34
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one?
The IUPAC name of 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one (CID 56962380) is 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one.
What is the SMILES notation for 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one?
The canonical SMILES for 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one is CC(C)(C)C(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1.
What is the InChIKey of 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one?
The InChIKey is PMNCTSQGMRRMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O4/c1-30(2,3)26(43)41-16-4-5-18-44-24-13-7-21(8-14-24)19-36-27-38-28(40-29(39-27)45-20-31(32,33)34)37-23-11-9-22(10-12-23)25(42)35-15-6-17-41/h7-14H,4-6,15-20H2,1-3H3,(H,35,42)(H2,36,37,38,39,40).
What are the key properties of 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one?
19-(2,2-dimethylpropanoyl)-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-nonaen-24-one has a molecular weight of 629.68 g/mol, XLogP of 5.34, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2,2-dimethylpropanoyl)-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-nonaen-24-one is sourced from PubChem (CID 56962380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).