tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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

C32H38F3N7O5 — CID 56962788

IUPACtert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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
SMILESCC(C)(C)OC(=O)N1CCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NC2(CC2)c2ccc(cc2)OCCC1
InChIInChI=1S/C32H38F3N7O5/c1-30(2,3)47-29(44)42-17-4-16-36-25(43)21-6-10-23(11-7-21)37-26-38-27(40-28(39-26)46-20-32(33,34)35)41-31(14-15-31)22-8-12-24(13-9-22)45-19-5-18-42/h6-13H,4-5,14-20H2,1-3H3,(H,36,43)(H2,37,38,39,40,41)
InChIKeyBATXNVQYHPQSST-UHFFFAOYSA-N
MW657.69 g/mol
LogP5.80
Rot. Bonds2

About tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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

tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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 (PubChem CID 56962788) has the molecular formula C32H38F3N7O5 and a molecular weight of 657.69 g/mol. Its IUPAC name is tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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.

Molecular Properties

Compound Nametert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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
PubChem CID56962788
Molecular FormulaC32H38F3N7O5
Molecular Weight657.69 g/mol
Exact Mass657.29
IUPAC Nametert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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
SMILESCC(C)(C)OC(=O)N1CCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NC2(CC2)c2ccc(cc2)OCCC1
InChIInChI=1S/C32H38F3N7O5/c1-30(2,3)47-29(44)42-17-4-16-36-25(43)21-6-10-23(11-7-21)37-26-38-27(40-28(39-26)46-20-32(33,34)35)41-31(14-15-31)22-8-12-24(13-9-22)45-19-5-18-42/h6-13H,4-5,14-20H2,1-3H3,(H,36,43)(H2,37,38,39,40,41)
InChIKeyBATXNVQYHPQSST-UHFFFAOYSA-N
XLogP5.80
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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 with MolForge

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Related Compounds

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
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
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
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
benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
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
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
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
tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate
CID 54674273
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
5-(2,2-difluoropropoxy)-19,22,25-trioxa-2,4,6,8,15,29,38-heptazatetracyclo[29.2.2.210,13.13,7]octatriaconta-1(33),3,5,7(38),10(37),11,13(36),31,34-nonaene-14,30-dione
CID 123926141
N-tert-butyl-6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,9,12,13,16,27-octazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4(27),5,7,10(26),11,21(25),22-octaene-16-carboxamide
CID 70675785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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?
The IUPAC name of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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 56962788) is tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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.
What is the SMILES notation for tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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?
The canonical SMILES for tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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 is CC(C)(C)OC(=O)N1CCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NC2(CC2)c2ccc(cc2)OCCC1.
What is the InChIKey of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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?
The InChIKey is BATXNVQYHPQSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O5/c1-30(2,3)47-29(44)42-17-4-16-36-25(43)21-6-10-23(11-7-21)37-26-38-27(40-28(39-26)46-20-32(33,34)35)41-31(14-15-31)22-8-12-24(13-9-22)45-19-5-18-42/h6-13H,4-5,14-20H2,1-3H3,(H,36,43)(H2,37,38,39,40,41).
What are the key properties of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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?
tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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 has a molecular weight of 657.69 g/mol, XLogP of 5.80, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[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 is sourced from PubChem (CID 56962788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).