(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C53H53FN6O6Si — CID 23758321

IUPAC(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(N3N=C(c4ccccc4)CCC3=O)c1)c1ccc(N3N=C(c4ccccc4)CCC3=O)cc12
InChIInChI=1S/C53H53FN6O6Si/c1-34-51(67(2,3)54)47(30-50(64)57-32-39-19-11-10-18-38(39)28-42(57)33-61)66-53(34)43-29-41(60-49(63)26-23-45(56-60)37-16-8-5-9-17-37)21-24-46(43)58(52(53)65)31-35-13-12-20-40(27-35)59-48(62)25-22-44(55-59)36-14-6-4-7-15-36/h4-21,24,27,29,34,42,47,51,61H,22-23,25-26,28,30-33H2,1-3H3/t34-,42-,47+,51-,53+/m0/s1
InChIKeyLVQJJFLPRMNUSU-DCMSRPSBSA-N
MW917.13 g/mol
LogP8.41
Rot. Bonds10

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23758321) has the molecular formula C53H53FN6O6Si and a molecular weight of 917.13 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23758321
Molecular FormulaC53H53FN6O6Si
Molecular Weight917.13 g/mol
Exact Mass916.38
IUPAC Name(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(N3N=C(c4ccccc4)CCC3=O)c1)c1ccc(N3N=C(c4ccccc4)CCC3=O)cc12
InChIInChI=1S/C53H53FN6O6Si/c1-34-51(67(2,3)54)47(30-50(64)57-32-39-19-11-10-18-38(39)28-42(57)33-61)66-53(34)43-29-41(60-49(63)26-23-45(56-60)37-16-8-5-9-17-37)21-24-46(43)58(52(53)65)31-35-13-12-20-40(27-35)59-48(62)25-22-44(55-59)36-14-6-4-7-15-36/h4-21,24,27,29,34,42,47,51,61H,22-23,25-26,28,30-33H2,1-3H3/t34-,42-,47+,51-,53+/m0/s1
InChIKeyLVQJJFLPRMNUSU-DCMSRPSBSA-N
XLogP8.41
TPSA135.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.13
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23984000
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23759098
(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23957540
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23984707
methyl 5-[(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-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23872790
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23928503
(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
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845787
(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23788032
[1-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23873431
[1-[3-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23817183
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23956739

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23758321) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(N3N=C(c4ccccc4)CCC3=O)c1)c1ccc(N3N=C(c4ccccc4)CCC3=O)cc12.
What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is LVQJJFLPRMNUSU-DCMSRPSBSA-N. The full InChI is InChI=1S/C53H53FN6O6Si/c1-34-51(67(2,3)54)47(30-50(64)57-32-39-19-11-10-18-38(39)28-42(57)33-61)66-53(34)43-29-41(60-49(63)26-23-45(56-60)37-16-8-5-9-17-37)21-24-46(43)58(52(53)65)31-35-13-12-20-40(27-35)59-48(62)25-22-44(55-59)36-14-6-4-7-15-36/h4-21,24,27,29,34,42,47,51,61H,22-23,25-26,28,30-33H2,1-3H3/t34-,42-,47+,51-,53+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 917.13 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23758321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).