17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one

C30H35F3N6O4 — CID 146871484

IUPAC17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
SMILESCC(C)C(=O)N1CCCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCC1
InChIInChI=1S/C30H35F3N6O4/c1-20(2)27(41)39-14-4-3-13-34-26(40)23-9-5-21(6-10-23)17-25-36-28(38-29(37-25)43-19-30(31,32)33)35-18-22-7-11-24(12-8-22)42-16-15-39/h5-12,20H,3-4,13-19H2,1-2H3,(H,34,40)(H,35,36,37,38)
InChIKeySOCYHRPQSYXEQJ-UHFFFAOYSA-N
MW600.64 g/mol
LogP4.40
Rot. Bonds3

About 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one

17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one (PubChem CID 146871484) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one.

Molecular Properties

Compound Name17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
PubChem CID146871484
Molecular FormulaC30H35F3N6O4
Molecular Weight600.64 g/mol
Exact Mass600.27
IUPAC Name17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
SMILESCC(C)C(=O)N1CCCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCC1
InChIInChI=1S/C30H35F3N6O4/c1-20(2)27(41)39-14-4-3-13-34-26(40)23-9-5-21(6-10-23)17-25-36-28(38-29(37-25)43-19-30(31,32)33)35-18-22-7-11-24(12-8-22)42-16-15-39/h5-12,20H,3-4,13-19H2,1-2H3,(H,34,40)(H,35,36,37,38)
InChIKeySOCYHRPQSYXEQJ-UHFFFAOYSA-N
XLogP4.40
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one with MolForge

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Related Compounds

ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 149245135
18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963025
18-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,21,30-hexazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3(30),4,6,10(29),11,13(28),23,26-nonaen-22-one
CID 146691262
propan-2-yl 20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
CID 157177221
19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 161428341
propan-2-yl 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 56962383
propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate
CID 158101344
N-tert-butyl-24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-18-carboxamide
CID 56963286
2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one
CID 159748476
ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
CID 159493989
tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
CID 162198283
18-methyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963195

Frequently Asked Questions

What is the IUPAC name of 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?
The IUPAC name of 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one (CID 146871484) is 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one.
What is the SMILES notation for 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?
The canonical SMILES for 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one is CC(C)C(=O)N1CCCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCC1.
What is the InChIKey of 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?
The InChIKey is SOCYHRPQSYXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O4/c1-20(2)27(41)39-14-4-3-13-34-26(40)23-9-5-21(6-10-23)17-25-36-28(38-29(37-25)43-19-30(31,32)33)35-18-22-7-11-24(12-8-22)42-16-15-39/h5-12,20H,3-4,13-19H2,1-2H3,(H,34,40)(H,35,36,37,38).
What are the key properties of 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?
17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one has a molecular weight of 600.64 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one is sourced from PubChem (CID 146871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).