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

C35H49F3N2O4Si — CID 21302708

IUPACtert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)[Si](Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCO3)c(C(F)(F)F)c1)(C(C)C)C(C)C
InChIInChI=1S/C35H49F3N2O4Si/c1-21(2)45(22(3)4,23(5)6)44-25-11-12-26(29(19-25)35(36,37)38)24-17-27-28-20-39(33(41)43-34(7,8)9)15-13-30(28)40-14-10-16-42-31(18-24)32(27)40/h11-12,17-19,21-23,28,30H,10,13-16,20H2,1-9H3/t28-,30-/m0/s1
InChIKeyKUIFPLBJIBEPAR-JDXGNMNLSA-N
MW646.87 g/mol
LogP9.62
Rot. Bonds6

About tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-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)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (PubChem CID 21302708) has the molecular formula C35H49F3N2O4Si and a molecular weight of 646.87 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-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)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
PubChem CID21302708
Molecular FormulaC35H49F3N2O4Si
Molecular Weight646.87 g/mol
Exact Mass646.34
IUPAC Nametert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)[Si](Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCO3)c(C(F)(F)F)c1)(C(C)C)C(C)C
InChIInChI=1S/C35H49F3N2O4Si/c1-21(2)45(22(3)4,23(5)6)44-25-11-12-26(29(19-25)35(36,37)38)24-17-27-28-20-39(33(41)43-34(7,8)9)15-13-30(28)40-14-10-16-42-31(18-24)32(27)40/h11-12,17-19,21-23,28,30H,10,13-16,20H2,1-9H3/t28-,30-/m0/s1
InChIKeyKUIFPLBJIBEPAR-JDXGNMNLSA-N
XLogP9.62
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-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)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (CID 21302708) is tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-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)-4-tri(propan-2-yl)silyloxyphenyl]-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)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is CC(C)[Si](Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCO3)c(C(F)(F)F)c1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The InChIKey is KUIFPLBJIBEPAR-JDXGNMNLSA-N. The full InChI is InChI=1S/C35H49F3N2O4Si/c1-21(2)45(22(3)4,23(5)6)44-25-11-12-26(29(19-25)35(36,37)38)24-17-27-28-20-39(33(41)43-34(7,8)9)15-13-30(28)40-14-10-16-42-31(18-24)32(27)40/h11-12,17-19,21-23,28,30H,10,13-16,20H2,1-9H3/t28-,30-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-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)-4-tri(propan-2-yl)silyloxyphenyl]-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 646.87 g/mol, XLogP of 9.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-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 21302708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).