(1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H20FNO5 — CID 162667584

IUPAC(1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4F)C(=O)[C@@H]23)cc1
InChIInChI=1S/C28H20FNO5/c1-14-7-10-16(11-8-14)23-21-22(27(34)30(26(21)33)20-12-9-15(2)13-19(20)29)28(35-23)24(31)17-5-3-4-6-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyOVOAMVPAQDURDT-DNVJHFABSA-N
MW469.47 g/mol
LogP4.14
Rot. Bonds2

About (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 162667584) has the molecular formula C28H20FNO5 and a molecular weight of 469.47 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID162667584
Molecular FormulaC28H20FNO5
Molecular Weight469.47 g/mol
Exact Mass469.13
IUPAC Name(1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4F)C(=O)[C@@H]23)cc1
InChIInChI=1S/C28H20FNO5/c1-14-7-10-16(11-8-14)23-21-22(27(34)30(26(21)33)20-12-9-15(2)13-19(20)29)28(35-23)24(31)17-5-3-4-6-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyOVOAMVPAQDURDT-DNVJHFABSA-N
XLogP4.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 162667584) is (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4F)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is OVOAMVPAQDURDT-DNVJHFABSA-N. The full InChI is InChI=1S/C28H20FNO5/c1-14-7-10-16(11-8-14)23-21-22(27(34)30(26(21)33)20-12-9-15(2)13-19(20)29)28(35-23)24(31)17-5-3-4-6-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)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 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 162667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).