N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide

C36H44FN3O4Si — CID 23846045

IUPACN-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1cccc(N2N=C(c3ccccc3)CCC2=O)c1
InChIInChI=1S/C36H44FN3O4Si/c1-26-32(44-33(36(26)45(2,3)37)24-35(43)39(21-22-41)25-28-11-6-4-7-12-28)19-17-27-13-10-16-30(23-27)40-34(42)20-18-31(38-40)29-14-8-5-9-15-29/h4-16,23,26,32-33,36,41H,17-22,24-25H2,1-3H3/t26-,32+,33-,36+/m0/s1
InChIKeyTYBXDLJSQODZBL-YDYBQBFISA-N
MW629.85 g/mol
LogP6.51
Rot. Bonds12

About N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23846045) has the molecular formula C36H44FN3O4Si and a molecular weight of 629.85 g/mol. Its IUPAC name is N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23846045
Molecular FormulaC36H44FN3O4Si
Molecular Weight629.85 g/mol
Exact Mass629.31
IUPAC NameN-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1cccc(N2N=C(c3ccccc3)CCC2=O)c1
InChIInChI=1S/C36H44FN3O4Si/c1-26-32(44-33(36(26)45(2,3)37)24-35(43)39(21-22-41)25-28-11-6-4-7-12-28)19-17-27-13-10-16-30(23-27)40-34(42)20-18-31(38-40)29-14-8-5-9-15-29/h4-16,23,26,32-33,36,41H,17-22,24-25H2,1-3H3/t26-,32+,33-,36+/m0/s1
InChIKeyTYBXDLJSQODZBL-YDYBQBFISA-N
XLogP6.51
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23929915
N-benzyl-2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-[2-[3-(2-oxoazetidin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23957647
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(1-oxophthalazin-2-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23846047
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23985518
N-benzyl-2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873963
N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873961
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23844351
N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23957710
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816840
[1-[4-[2-[(2S,3R,4S,5R)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23788558
N-[3-[2-[(2S,3R,4S,5R)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[hydroxy(dimethyl)silyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 23929851
N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide
CID 23929901

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide (CID 23846045) is N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1cccc(N2N=C(c3ccccc3)CCC2=O)c1.
What is the InChIKey of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is TYBXDLJSQODZBL-YDYBQBFISA-N. The full InChI is InChI=1S/C36H44FN3O4Si/c1-26-32(44-33(36(26)45(2,3)37)24-35(43)39(21-22-41)25-28-11-6-4-7-12-28)19-17-27-13-10-16-30(23-27)40-34(42)20-18-31(38-40)29-14-8-5-9-15-29/h4-16,23,26,32-33,36,41H,17-22,24-25H2,1-3H3/t26-,32+,33-,36+/m0/s1.
What are the key properties of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 629.85 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23846045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).