[6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

C43H54F6N4O16S2Si2 — CID 87517952

IUPAC[6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CC1(OCCCO[C@]13CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)c1cc(OC)ccc1N(COCC[Si](C)(C)C)C3=O)C(=O)N2COCC[Si](C)(C)C
InChIInChI=1S/C43H54F6N4O16S2Si2/c1-62-28-10-12-34-32(20-28)36(54)52-24-30(68-70(58,59)42(44,45)46)22-40(52,38(56)50(34)26-64-16-18-72(3,4)5)66-14-9-15-67-41-23-31(69-71(60,61)43(47,48)49)25-53(41)37(55)33-21-29(63-2)11-13-35(33)51(39(41)57)27-65-17-19-73(6,7)8/h10-13,20-21,24-25H,9,14-19,22-23,26-27H2,1-8H3/t40-,41?/m0/s1
InChIKeyGIBGAIDZLBRGLG-KCXVWBLISA-N
MW1117.21 g/mol
LogP6.64
Rot. Bonds22

About [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

[6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 87517952) has the molecular formula C43H54F6N4O16S2Si2 and a molecular weight of 1117.21 g/mol. Its IUPAC name is [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
PubChem CID87517952
Molecular FormulaC43H54F6N4O16S2Si2
Molecular Weight1117.21 g/mol
Exact Mass1116.24
IUPAC Name[6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CC1(OCCCO[C@]13CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)c1cc(OC)ccc1N(COCC[Si](C)(C)C)C3=O)C(=O)N2COCC[Si](C)(C)C
InChIInChI=1S/C43H54F6N4O16S2Si2/c1-62-28-10-12-34-32(20-28)36(54)52-24-30(68-70(58,59)42(44,45)46)22-40(52,38(56)50(34)26-64-16-18-72(3,4)5)66-14-9-15-67-41-23-31(69-71(60,61)43(47,48)49)25-53(41)37(55)33-21-29(63-2)11-13-35(33)51(39(41)57)27-65-17-19-73(6,7)8/h10-13,20-21,24-25H,9,14-19,22-23,26-27H2,1-8H3/t40-,41?/m0/s1
InChIKeyGIBGAIDZLBRGLG-KCXVWBLISA-N
XLogP6.64
TPSA223.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.21
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (CID 87517952) is [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is COc1ccc2c(c1)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CC1(OCCCO[C@]13CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)c1cc(OC)ccc1N(COCC[Si](C)(C)C)C3=O)C(=O)N2COCC[Si](C)(C)C.
What is the InChIKey of [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is GIBGAIDZLBRGLG-KCXVWBLISA-N. The full InChI is InChI=1S/C43H54F6N4O16S2Si2/c1-62-28-10-12-34-32(20-28)36(54)52-24-30(68-70(58,59)42(44,45)46)22-40(52,38(56)50(34)26-64-16-18-72(3,4)5)66-14-9-15-67-41-23-31(69-71(60,61)43(47,48)49)25-53(41)37(55)33-21-29(63-2)11-13-35(33)51(39(41)57)27-65-17-19-73(6,7)8/h10-13,20-21,24-25H,9,14-19,22-23,26-27H2,1-8H3/t40-,41?/m0/s1.
What are the key properties of [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
[6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 1117.21 g/mol, XLogP of 6.64, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6a-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyloxy)-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-6a-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87517952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).