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

C26H15ClFNO5 — CID 98399010

IUPAC(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1F
InChIInChI=1S/C26H15ClFNO5/c27-14-11-9-13(10-12-14)21-19-20(25(33)29(24(19)32)18-8-4-3-7-17(18)28)26(34-21)22(30)15-5-1-2-6-16(15)23(26)31/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyMMJCBVOEAPJDIO-PCCBWWKXSA-N
MW475.86 g/mol
LogP4.17
Rot. Bonds2

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

(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98399010) has the molecular formula C26H15ClFNO5 and a molecular weight of 475.86 g/mol. Its IUPAC name is (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID98399010
Molecular FormulaC26H15ClFNO5
Molecular Weight475.86 g/mol
Exact Mass475.06
IUPAC Name(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1F
InChIInChI=1S/C26H15ClFNO5/c27-14-11-9-13(10-12-14)21-19-20(25(33)29(24(19)32)18-8-4-3-7-17(18)28)26(34-21)22(30)15-5-1-2-6-16(15)23(26)31/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyMMJCBVOEAPJDIO-PCCBWWKXSA-N
XLogP4.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 54.17
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

(1R,3aS,6aS)-5-(2-fluorophenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27835084
(1R,3aS,6aS)-5-(2-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99731848
(1R,3aR,6aR)-5-(2-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871136
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123058
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1110667
1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3122697
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98109186
5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 16585268
(1S,3aR,6aR)-5-(2,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7088439
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98133988
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6580255
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11431035

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98399010) is (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-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 (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1F.
What is the InChIKey of (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is MMJCBVOEAPJDIO-PCCBWWKXSA-N. The full InChI is InChI=1S/C26H15ClFNO5/c27-14-11-9-13(10-12-14)21-19-20(25(33)29(24(19)32)18-8-4-3-7-17(18)28)26(34-21)22(30)15-5-1-2-6-16(15)23(26)31/h1-12,19-21H/t19-,20-,21+/m0/s1.
What are the key properties of (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 475.86 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98399010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).