tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

C26H29F3N2O3 — CID 21302709

IUPACtert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CCCO3
InChIInChI=1S/C26H29F3N2O3/c1-25(2,3)34-24(32)30-11-9-21-19(15-30)18-13-16(14-22-23(18)31(21)10-6-12-33-22)17-7-4-5-8-20(17)26(27,28)29/h4-5,7-8,13-14,19,21H,6,9-12,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyKHGKZUJVKGZTSP-FPOVZHCZSA-N
MW474.52 g/mol
LogP6.07
Rot. Bonds1

About tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (PubChem CID 21302709) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
PubChem CID21302709
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Nametert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CCCO3
InChIInChI=1S/C26H29F3N2O3/c1-25(2,3)34-24(32)30-11-9-21-19(15-30)18-13-16(14-22-23(18)31(21)10-6-12-33-22)17-7-4-5-8-20(17)26(27,28)29/h4-5,7-8,13-14,19,21H,6,9-12,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyKHGKZUJVKGZTSP-FPOVZHCZSA-N
XLogP6.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate with MolForge

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Related Compounds

5-(3-methoxyphenyl)-3-methyl-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one
CID 46225924
7-(2,6-Difluorophenyl)-15-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 9967876
7-(2,6-Difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 10155200
Tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 10182790
tert-butyl (6aS,10aR)-2-[4-isopropoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10391360
(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 10410444
tert-butyl (6aS,10aR)-2-[4-ethoxy-2-(trifluoromethyl)phenyl]4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10435595
NK36K7QB8G
CID 11430408
(+/-)-cis 6-Methoxy-8-(2-(trifluoromethyl)phenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo [3,4-c]quinoline
CID 11551992
(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid
CID 20576992
(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20627672
(11R,16S)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20627684

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The IUPAC name of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (CID 21302709) is tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The canonical SMILES for tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CCCO3.
What is the InChIKey of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The InChIKey is KHGKZUJVKGZTSP-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-25(2,3)34-24(32)30-11-9-21-19(15-30)18-13-16(14-22-23(18)31(21)10-6-12-33-22)17-7-4-5-8-20(17)26(27,28)29/h4-5,7-8,13-14,19,21H,6,9-12,15H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is sourced from PubChem (CID 21302709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).