(1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H20FNO5 — CID 51579530

IUPAC(1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C28H20FNO5/c1-2-15-10-12-16(13-11-15)23-21-22(27(34)30(26(21)33)18-7-5-6-17(29)14-18)28(35-23)24(31)19-8-3-4-9-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m1/s1
InChIKeyPQCDRZGHTNVNDA-VJBWXMMDSA-N
MW469.47 g/mol
LogP4.08
Rot. Bonds3

About (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 51579530) has the molecular formula C28H20FNO5 and a molecular weight of 469.47 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID51579530
Molecular FormulaC28H20FNO5
Molecular Weight469.47 g/mol
Exact Mass469.13
IUPAC Name(1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C28H20FNO5/c1-2-15-10-12-16(13-11-15)23-21-22(27(34)30(26(21)33)18-7-5-6-17(29)14-18)28(35-23)24(31)19-8-3-4-9-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m1/s1
InChIKeyPQCDRZGHTNVNDA-VJBWXMMDSA-N
XLogP4.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
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

5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 5146942
(1R,3aR,6aS)-1-(3-fluorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98115402
5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 5039427
(1S,3aS,6aS)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98173871
(1R,3aR,6aS)-5-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98118593
(1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11946574
ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 6967214
(1S,3aR,6aR)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7073029
(1R,3aS,6aS)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169553
(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
1-(4-methylphenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4518922
(1R,3aR,6aS)-5-(3-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51580202

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 51579530) is (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1.
What is the InChIKey of (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is PQCDRZGHTNVNDA-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H20FNO5/c1-2-15-10-12-16(13-11-15)23-21-22(27(34)30(26(21)33)18-7-5-6-17(29)14-18)28(35-23)24(31)19-8-3-4-9-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m1/s1.
What are the key properties of (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 469.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 51579530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).