(1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione

C35H34FNO5Si — CID 132991161

IUPAC(1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione
SMILESCC(C)(C)[Si](C)(C)O[C@]12C3=C(COC3=O)[C@](c3ccccc3)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C35H34FNO5Si/c1-33(2,3)43(4,5)42-35-26-25(20-41-32(26)40)34(22-12-8-6-9-13-22,29(35)21-16-18-23(36)19-17-21)27-28(35)31(39)37(30(27)38)24-14-10-7-11-15-24/h6-19,27-29H,20H2,1-5H3/t27-,28+,29+,34+,35+/m0/s1
InChIKeyGHLAKSLMXJBIEJ-JAEHVGOLSA-N
MW595.74 g/mol
LogP6.29
Rot. Bonds5

About (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione

(1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione (PubChem CID 132991161) has the molecular formula C35H34FNO5Si and a molecular weight of 595.74 g/mol. Its IUPAC name is (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione.

Molecular Properties

Compound Name(1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione
PubChem CID132991161
Molecular FormulaC35H34FNO5Si
Molecular Weight595.74 g/mol
Exact Mass595.22
IUPAC Name(1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione
SMILESCC(C)(C)[Si](C)(C)O[C@]12C3=C(COC3=O)[C@](c3ccccc3)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C35H34FNO5Si/c1-33(2,3)43(4,5)42-35-26-25(20-41-32(26)40)34(22-12-8-6-9-13-22,29(35)21-16-18-23(36)19-17-21)27-28(35)31(39)37(30(27)38)24-14-10-7-11-15-24/h6-19,27-29H,20H2,1-5H3/t27-,28+,29+,34+,35+/m0/s1
InChIKeyGHLAKSLMXJBIEJ-JAEHVGOLSA-N
XLogP6.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione?
The IUPAC name of (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione (CID 132991161) is (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione.
What is the SMILES notation for (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione?
The canonical SMILES for (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione is CC(C)(C)[Si](C)(C)O[C@]12C3=C(COC3=O)[C@](c3ccccc3)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@H]2c1ccc(F)cc1.
What is the InChIKey of (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione?
The InChIKey is GHLAKSLMXJBIEJ-JAEHVGOLSA-N. The full InChI is InChI=1S/C35H34FNO5Si/c1-33(2,3)43(4,5)42-35-26-25(20-41-32(26)40)34(22-12-8-6-9-13-22,29(35)21-16-18-23(36)19-17-21)27-28(35)31(39)37(30(27)38)24-14-10-7-11-15-24/h6-19,27-29H,20H2,1-5H3/t27-,28+,29+,34+,35+/m0/s1.
What are the key properties of (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione?
(1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione has a molecular weight of 595.74 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8R,12S,13R)-1-[tert-butyl(dimethyl)silyl]oxy-13-(4-fluorophenyl)-7,10-diphenyl-4-oxa-10-azatetracyclo[5.5.1.02,6.08,12]tridec-2(6)-ene-3,9,11-trione is sourced from PubChem (CID 132991161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).