(2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

C28H29FN4O3 — CID 168792827

IUPAC(2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCC(C)(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N1CCc2cc(F)ccc2C1=O
InChIInChI=1S/C28H29FN4O3/c1-27(2,3)14-23(32-11-10-17-12-18(29)8-9-20(17)24(32)34)25(35)33-16-28(13-19(33)15-30)21-6-4-5-7-22(21)31-26(28)36/h4-9,12,19,23H,10-11,13-14,16H2,1-3H3,(H,31,36)/t19-,23-,28-/m0/s1
InChIKeyLWBXXFGWXNGACP-AMAALNMCSA-N
MW488.56 g/mol
LogP3.64
Rot. Bonds3

About (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

(2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (PubChem CID 168792827) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.

Molecular Properties

Compound Name(2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
PubChem CID168792827
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name(2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCC(C)(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N1CCc2cc(F)ccc2C1=O
InChIInChI=1S/C28H29FN4O3/c1-27(2,3)14-23(32-11-10-17-12-18(29)8-9-20(17)24(32)34)25(35)33-16-28(13-19(33)15-30)21-6-4-5-7-22(21)31-26(28)36/h4-9,12,19,23H,10-11,13-14,16H2,1-3H3,(H,31,36)/t19-,23-,28-/m0/s1
InChIKeyLWBXXFGWXNGACP-AMAALNMCSA-N
XLogP3.64
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The IUPAC name of (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (CID 168792827) is (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.
What is the SMILES notation for (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The canonical SMILES for (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is CC(C)(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N1CCc2cc(F)ccc2C1=O.
What is the InChIKey of (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The InChIKey is LWBXXFGWXNGACP-AMAALNMCSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-27(2,3)14-23(32-11-10-17-12-18(29)8-9-20(17)24(32)34)25(35)33-16-28(13-19(33)15-30)21-6-4-5-7-22(21)31-26(28)36/h4-9,12,19,23H,10-11,13-14,16H2,1-3H3,(H,31,36)/t19-,23-,28-/m0/s1.
What are the key properties of (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
(2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile has a molecular weight of 488.56 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[(2S)-2-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is sourced from PubChem (CID 168792827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).