tert-butyl (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-4-carboxylate

C26H29F3N2O3 — CID 10322667

IUPACtert-butyl (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-4-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O3/c1-25(2,3)34-24(32)30-9-8-22-20(14-30)19-12-16(11-15-7-10-31(22)23(15)19)18-6-5-17(33-4)13-21(18)26(27,28)29/h5-6,11-13,20,22H,7-10,14H2,1-4H3/t20-,22-/m0/s1
InChIKeyZDCHLJIDALDNAB-UNMCSNQZSA-N
MW474.52 g/mol
LogP5.85
Rot. Bonds2

About tert-butyl (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-4-carboxylate

tert-butyl (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-4-carboxylate (PubChem CID 10322667) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is tert-butyl (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-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (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-4-carboxylate
PubChem CID10322667
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Nametert-butyl (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-4-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O3/c1-25(2,3)34-24(32)30-9-8-22-20(14-30)19-12-16(11-15-7-10-31(22)23(15)19)18-6-5-17(33-4)13-21(18)26(27,28)29/h5-6,11-13,20,22H,7-10,14H2,1-4H3/t20-,22-/m0/s1
InChIKeyZDCHLJIDALDNAB-UNMCSNQZSA-N
XLogP5.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (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-4-carboxylate with MolForge

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Related Compounds

CID 59012632
CID 59012632
(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
(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 10069686
(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10087625
(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-(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
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
(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
CID 20576965
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-4-carboxylate?
The IUPAC name of tert-butyl (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-4-carboxylate (CID 10322667) is tert-butyl (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-4-carboxylate.
What is the SMILES notation for tert-butyl (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-4-carboxylate?
The canonical SMILES for tert-butyl (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-4-carboxylate is COc1ccc(-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-methoxy-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 ZDCHLJIDALDNAB-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-25(2,3)34-24(32)30-9-8-22-20(14-30)19-12-16(11-15-7-10-31(22)23(15)19)18-6-5-17(33-4)13-21(18)26(27,28)29/h5-6,11-13,20,22H,7-10,14H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of tert-butyl (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-4-carboxylate?
tert-butyl (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-4-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 5.85, 2 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-methoxy-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 10322667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).