tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate

C46H53F4N3O4Si — CID 140830235

IUPACtert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate
SMILESC[C@@H]1Cn2c(cc3ccccc32)[C@@H](c2c(F)cc(C(O)C3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H53F4N3O4Si/c1-30-25-52-38-21-15-14-16-31(38)24-39(52)41(40-36(47)22-32(23-37(40)48)42(54)33-26-51(27-33)43(55)57-44(2,3)4)53(30)28-46(49,50)29-56-58(45(5,6)7,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-24,30,33,41-42,54H,25-29H2,1-7H3/t30-,41+,42?/m1/s1
InChIKeyNJFBZMIVQZOEEZ-GBDCBOMYSA-N
MW816.03 g/mol
LogP8.83
Rot. Bonds10

About tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate (PubChem CID 140830235) has the molecular formula C46H53F4N3O4Si and a molecular weight of 816.03 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate
PubChem CID140830235
Molecular FormulaC46H53F4N3O4Si
Molecular Weight816.03 g/mol
Exact Mass815.37
IUPAC Nametert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate
SMILESC[C@@H]1Cn2c(cc3ccccc32)[C@@H](c2c(F)cc(C(O)C3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H53F4N3O4Si/c1-30-25-52-38-21-15-14-16-31(38)24-39(52)41(40-36(47)22-32(23-37(40)48)42(54)33-26-51(27-33)43(55)57-44(2,3)4)53(30)28-46(49,50)29-56-58(45(5,6)7,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-24,30,33,41-42,54H,25-29H2,1-7H3/t30-,41+,42?/m1/s1
InChIKeyNJFBZMIVQZOEEZ-GBDCBOMYSA-N
XLogP8.83
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.03
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluoroanilino]azetidine-1-carboxylate
CID 140830269
tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate
CID 170950856
tert-butyl (1S,3R)-1-(5-bromo-3-fluorothiophen-2-yl)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate
CID 170950704
tert-butyl 3-[[2-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate
CID 170950822
[3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 157046211
tert-butyl 3-[[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]amino]azetidine-1-carboxylate
CID 174136512
N-[4-[(3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]azetidin-3-amine
CID 140830271
4-[1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 123743890
1-[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-[1-(3-fluoropropyl)azetidin-3-yl]ethanol
CID 140825894
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate
CID 101000099
N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 167432744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate (CID 140830235) is tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate is C[C@@H]1Cn2c(cc3ccccc32)[C@@H](c2c(F)cc(C(O)C3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?
The InChIKey is NJFBZMIVQZOEEZ-GBDCBOMYSA-N. The full InChI is InChI=1S/C46H53F4N3O4Si/c1-30-25-52-38-21-15-14-16-31(38)24-39(52)41(40-36(47)22-32(23-37(40)48)42(54)33-26-51(27-33)43(55)57-44(2,3)4)53(30)28-46(49,50)29-56-58(45(5,6)7,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-24,30,33,41-42,54H,25-29H2,1-7H3/t30-,41+,42?/m1/s1.
What are the key properties of tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate has a molecular weight of 816.03 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 140830235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).