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

C26H22FNO5 — CID 2840747

IUPAC5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1C2C(c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1C1CCCCC1
InChIInChI=1S/C26H22FNO5/c27-15-12-10-14(11-13-15)21-19-20(25(32)28(24(19)31)16-6-2-1-3-7-16)26(33-21)22(29)17-8-4-5-9-18(17)23(26)30/h4-5,8-13,16,19-21H,1-3,6-7H2
InChIKeyMLXQHVURHOIKLS-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.65
Rot. Bonds2

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

5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 2840747) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID2840747
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1C2C(c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1C1CCCCC1
InChIInChI=1S/C26H22FNO5/c27-15-12-10-14(11-13-15)21-19-20(25(32)28(24(19)31)16-6-2-1-3-7-16)26(33-21)22(29)17-8-4-5-9-18(17)23(26)30/h4-5,8-13,16,19-21H,1-3,6-7H2
InChIKeyMLXQHVURHOIKLS-UHFFFAOYSA-N
XLogP3.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.65
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 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 2840747) is 5-cyclohexyl-1-(4-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 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1C2C(c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is MLXQHVURHOIKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c27-15-12-10-14(11-13-15)21-19-20(25(32)28(24(19)31)16-6-2-1-3-7-16)26(33-21)22(29)17-8-4-5-9-18(17)23(26)30/h4-5,8-13,16,19-21H,1-3,6-7H2.
What are the key properties of 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 447.46 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 2840747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).