4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one

C35H41FN2O5Si — CID 23985485

IUPAC4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@H]1CCc1ccc(N2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C35H41FN2O5Si/c1-23-30(17-14-24-12-15-27(16-13-24)38-29-10-6-7-11-31(29)42-22-34(38)41)43-32(35(23)44(2,3)36)19-33(40)37-20-26-9-5-4-8-25(26)18-28(37)21-39/h4-13,15-16,23,28,30,32,35,39H,14,17-22H2,1-3H3/t23-,28+,30+,32-,35+/m1/s1
InChIKeyAMXKBISVEBCZRZ-GCHZSORWSA-N
MW616.81 g/mol
LogP5.96
Rot. Bonds8

About 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one

4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one (PubChem CID 23985485) has the molecular formula C35H41FN2O5Si and a molecular weight of 616.81 g/mol. Its IUPAC name is 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one
PubChem CID23985485
Molecular FormulaC35H41FN2O5Si
Molecular Weight616.81 g/mol
Exact Mass616.28
IUPAC Name4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@H]1CCc1ccc(N2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C35H41FN2O5Si/c1-23-30(17-14-24-12-15-27(16-13-24)38-29-10-6-7-11-31(29)42-22-34(38)41)43-32(35(23)44(2,3)36)19-33(40)37-20-26-9-5-4-8-25(26)18-28(37)21-39/h4-13,15-16,23,28,30,32,35,39H,14,17-22H2,1-3H3/t23-,28+,30+,32-,35+/m1/s1
InChIKeyAMXKBISVEBCZRZ-GCHZSORWSA-N
XLogP5.96
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 55.96
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 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
CID 23929922
(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23900406
1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one
CID 23985481
4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
CID 23817493
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23872573
2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 23957613
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
1-[4-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one
CID 23759664
N-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 23759592
4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one
CID 23788507
3-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 23985483
3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 23759650

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one (CID 23985485) is 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@H]1CCc1ccc(N2C(=O)COc3ccccc32)cc1.
What is the InChIKey of 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one?
The InChIKey is AMXKBISVEBCZRZ-GCHZSORWSA-N. The full InChI is InChI=1S/C35H41FN2O5Si/c1-23-30(17-14-24-12-15-27(16-13-24)38-29-10-6-7-11-31(29)42-22-34(38)41)43-32(35(23)44(2,3)36)19-33(40)37-20-26-9-5-4-8-25(26)18-28(37)21-39/h4-13,15-16,23,28,30,32,35,39H,14,17-22H2,1-3H3/t23-,28+,30+,32-,35+/m1/s1.
What are the key properties of 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one?
4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one has a molecular weight of 616.81 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).