3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H42FN3O3Si — CID 23817375

IUPAC3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@H]1CCc1ccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1
InChIInChI=1S/C30H42FN3O3Si/c1-22-26(37-27(15-20-35)28(22)38(2,3)31)14-11-23-9-12-24(13-10-23)33-21-34(25-7-5-4-6-8-25)30(29(33)36)16-18-32-19-17-30/h4-10,12-13,22,26-28,32,35H,11,14-21H2,1-3H3/t22-,26+,27-,28+/m1/s1
InChIKeyZVMAPWAXBYQDBM-NKKHJSFDSA-N
MW539.77 g/mol
LogP4.88
Rot. Bonds8

About 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 23817375) has the molecular formula C30H42FN3O3Si and a molecular weight of 539.77 g/mol. Its IUPAC name is 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID23817375
Molecular FormulaC30H42FN3O3Si
Molecular Weight539.77 g/mol
Exact Mass539.30
IUPAC Name3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@H]1CCc1ccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1
InChIInChI=1S/C30H42FN3O3Si/c1-22-26(37-27(15-20-35)28(22)38(2,3)31)14-11-23-9-12-24(13-10-23)33-21-34(25-7-5-4-6-8-25)30(29(33)36)16-18-32-19-17-30/h4-10,12-13,22,26-28,32,35H,11,14-21H2,1-3H3/t22-,26+,27-,28+/m1/s1
InChIKeyZVMAPWAXBYQDBM-NKKHJSFDSA-N
XLogP4.88
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.77
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23815883
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1,3'-dimethyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23786606
3-[4-[2-[(2S,3R,4S,5R)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23929865
3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23817402
3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23873945
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-1,3'-dimethyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23984135
1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-3-methoxypyridin-2-one
CID 23929810
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23816667
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23928988
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23985171
5-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23788528
(2S)-N-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-2-hydroxypropanamide
CID 23815727

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 23817375) is 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@H]1CCc1ccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1.
What is the InChIKey of 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZVMAPWAXBYQDBM-NKKHJSFDSA-N. The full InChI is InChI=1S/C30H42FN3O3Si/c1-22-26(37-27(15-20-35)28(22)38(2,3)31)14-11-23-9-12-24(13-10-23)33-21-34(25-7-5-4-6-8-25)30(29(33)36)16-18-32-19-17-30/h4-10,12-13,22,26-28,32,35H,11,14-21H2,1-3H3/t22-,26+,27-,28+/m1/s1.
What are the key properties of 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 539.77 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 23817375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).