5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C23H19FN2O4 — CID 662622

IUPAC5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(C)C1NC2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C23H19FN2O4/c1-11(2)18-16-17(22(30)26(21(16)29)13-9-7-12(24)8-10-13)23(25-18)19(27)14-5-3-4-6-15(14)20(23)28/h3-11,16-18,25H,1-2H3
InChIKeyWNJRJDCMWAWMBB-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.38
Rot. Bonds2

About 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 662622) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID662622
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(C)C1NC2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C23H19FN2O4/c1-11(2)18-16-17(22(30)26(21(16)29)13-9-7-12(24)8-10-13)23(25-18)19(27)14-5-3-4-6-15(14)20(23)28/h3-11,16-18,25H,1-2H3
InChIKeyWNJRJDCMWAWMBB-UHFFFAOYSA-N
XLogP2.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7106940
(1R,3R,3aR,6aS)-5-(4-bromophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 92506950
(1R,3R,3aR,6aR)-5-(4-methoxyphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162874995
(1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1212352
(1S,3aS,6aS)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871408
(1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124832944
(1S,3R,3aR,6aR)-5-(4-acetylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6353307
(1S,3R,3aS,6aS)-5-(4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26904378
(1R,3aR,6aS)-5-(4-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7120787
[4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 163080403
3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid
CID 124647192
methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1211126

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 662622) is 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CC(C)C1NC2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C12.
What is the InChIKey of 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is WNJRJDCMWAWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-11(2)18-16-17(22(30)26(21(16)29)13-9-7-12(24)8-10-13)23(25-18)19(27)14-5-3-4-6-15(14)20(23)28/h3-11,16-18,25H,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 406.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 662622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).