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

C28H33F3N2O3 — CID 10391360

IUPACtert-butyl (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N2O3/c1-16(2)35-19-6-7-20(23(14-19)28(29,30)31)18-12-17-8-11-33-24-9-10-32(26(34)36-27(3,4)5)15-22(24)21(13-18)25(17)33/h6-7,12-14,16,22,24H,8-11,15H2,1-5H3/t22-,24-/m0/s1
InChIKeyDLAVBEZYSDCPNG-UPVQGACJSA-N
MW502.58 g/mol
LogP6.63
Rot. Bonds3

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

tert-butyl (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (PubChem CID 10391360) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is tert-butyl (2R,7S)-13-[4-propan-2-yloxy-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 (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
PubChem CID10391360
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Nametert-butyl (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N2O3/c1-16(2)35-19-6-7-20(23(14-19)28(29,30)31)18-12-17-8-11-33-24-9-10-32(26(34)36-27(3,4)5)15-22(24)21(13-18)25(17)33/h6-7,12-14,16,22,24H,8-11,15H2,1-5H3/t22-,24-/m0/s1
InChIKeyDLAVBEZYSDCPNG-UPVQGACJSA-N
XLogP6.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,7S)-13-[4-propan-2-yloxy-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

(2R,7S)-13-[4-methoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10022282
(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10092507
tert-butyl (6aS,10aR)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b] pyrrolo[3,2, l-hi]indole-9(6aH)-carboxylate
CID 10322667
tert-butyl (6aS,10aR)-2-(5-fluoro-4-methoxy-2-methylphenyl)-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10388444
(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
(2R,7S)-13-(5-fluoro-4-methoxy-2-methylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10427257
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
(2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 11740981
(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
tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302662
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
tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,7S)-13-[4-propan-2-yloxy-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 (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (CID 10391360) is tert-butyl (2R,7S)-13-[4-propan-2-yloxy-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 (2R,7S)-13-[4-propan-2-yloxy-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 (2R,7S)-13-[4-propan-2-yloxy-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)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R,7S)-13-[4-propan-2-yloxy-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 DLAVBEZYSDCPNG-UPVQGACJSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-16(2)35-19-6-7-20(23(14-19)28(29,30)31)18-12-17-8-11-33-24-9-10-32(26(34)36-27(3,4)5)15-22(24)21(13-18)25(17)33/h6-7,12-14,16,22,24H,8-11,15H2,1-5H3/t22-,24-/m0/s1.
What are the key properties of tert-butyl (2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
tert-butyl (2R,7S)-13-[4-propan-2-yloxy-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 502.58 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,7S)-13-[4-propan-2-yloxy-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 10391360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).