(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

C21H21FN2O3 — CID 167507095

IUPAC(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCOc1ccc(CN2C(=O)c3cc(F)ccc3[C@]23C[C@H](C)N(C)C3=O)cc1
InChIInChI=1S/C21H21FN2O3/c1-13-11-21(20(26)23(13)2)18-9-6-15(22)10-17(18)19(25)24(21)12-14-4-7-16(27-3)8-5-14/h4-10,13H,11-12H2,1-3H3/t13-,21-/m0/s1
InChIKeyVHMSBXCLAUSGSY-ZSEKCTLFSA-N
MW368.41 g/mol
LogP2.94
Rot. Bonds3

About (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (PubChem CID 167507095) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
PubChem CID167507095
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCOc1ccc(CN2C(=O)c3cc(F)ccc3[C@]23C[C@H](C)N(C)C3=O)cc1
InChIInChI=1S/C21H21FN2O3/c1-13-11-21(20(26)23(13)2)18-9-6-15(22)10-17(18)19(25)24(21)12-14-4-7-16(27-3)8-5-14/h4-10,13H,11-12H2,1-3H3/t13-,21-/m0/s1
InChIKeyVHMSBXCLAUSGSY-ZSEKCTLFSA-N
XLogP2.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
CID 170313231
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
(3R)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175867962
(3R)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 98176099
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995
(3S)-2-[[5-chloro-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-fluoro-1'-methylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 169003719
2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one
CID 168908254
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
(2R)-3-[(4-methoxyphenyl)methyl]-1'-methylspiro[1H-quinazoline-2,3'-indole]-2',4-dione
CID 95881455
1-[(4-methoxyphenyl)methyl]-2,6-dimethylpiperidin-4-one
CID 134307745
5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 9325347

Frequently Asked Questions

What is the IUPAC name of (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The IUPAC name of (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (CID 167507095) is (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The canonical SMILES for (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is COc1ccc(CN2C(=O)c3cc(F)ccc3[C@]23C[C@H](C)N(C)C3=O)cc1.
What is the InChIKey of (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The InChIKey is VHMSBXCLAUSGSY-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-13-11-21(20(26)23(13)2)18-9-6-15(22)10-17(18)19(25)24(21)12-14-4-7-16(27-3)8-5-14/h4-10,13H,11-12H2,1-3H3/t13-,21-/m0/s1.
What are the key properties of (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione has a molecular weight of 368.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 167507095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).