tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate

C25H27F3N2O2 — CID 10275283

IUPACtert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CC3
InChIInChI=1S/C25H27F3N2O2/c1-24(2,3)32-23(31)29-10-9-21-19(14-29)18-13-16(12-15-8-11-30(21)22(15)18)17-6-4-5-7-20(17)25(26,27)28/h4-7,12-13,19,21H,8-11,14H2,1-3H3/t19-,21-/m1/s1
InChIKeyHMYMEHCXKPVODM-TZIWHRDSSA-N
MW444.50 g/mol
LogP5.84
Rot. Bonds1

About tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate

tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (PubChem CID 10275283) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
PubChem CID10275283
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Nametert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CC3
InChIInChI=1S/C25H27F3N2O2/c1-24(2,3)32-23(31)29-10-9-21-19(14-29)18-13-16(12-15-8-11-30(21)22(15)18)17-6-4-5-7-20(17)25(26,27)28/h4-7,12-13,19,21H,8-11,14H2,1-3H3/t19-,21-/m1/s1
InChIKeyHMYMEHCXKPVODM-TZIWHRDSSA-N
XLogP5.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
tert-butyl (10R,15S)-7-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541963
tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10410670
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541973
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
tert-butyl (11S,16R)-3-(2-methylphenyl)-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302706
tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67182325
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 22021845
tert-butyl (11S,16R)-3-amino-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
The IUPAC name of tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (CID 10275283) is tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
The canonical SMILES for tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CC3.
What is the InChIKey of tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
The InChIKey is HMYMEHCXKPVODM-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-24(2,3)32-23(31)29-10-9-21-19(14-29)18-13-16(12-15-8-11-30(21)22(15)18)17-6-4-5-7-20(17)25(26,27)28/h4-7,12-13,19,21H,8-11,14H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate is sourced from PubChem (CID 10275283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).