tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

C32H31F2NO3S — CID 156633669

IUPACtert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccccc3F)C2=O)C1c1ccccc1F
InChIInChI=1S/C32H31F2NO3S/c1-31(2,3)38-30(37)27-26(23-14-8-10-16-25(23)34)32(28(35-27)20-11-5-4-6-12-20)19-39-18-22(29(32)36)17-21-13-7-9-15-24(21)33/h4-17,26-28,35H,18-19H2,1-3H3/b22-17+
InChIKeyUMNUUJZYAQOEIX-OQKWZONESA-N
MW547.67 g/mol
LogP6.49
Rot. Bonds4

About tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633669) has the molecular formula C32H31F2NO3S and a molecular weight of 547.67 g/mol. Its IUPAC name is tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633669
Molecular FormulaC32H31F2NO3S
Molecular Weight547.67 g/mol
Exact Mass547.20
IUPAC Nametert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccccc3F)C2=O)C1c1ccccc1F
InChIInChI=1S/C32H31F2NO3S/c1-31(2,3)38-30(37)27-26(23-14-8-10-16-25(23)34)32(28(35-27)20-11-5-4-6-12-20)19-39-18-22(29(32)36)17-21-13-7-9-15-24(21)33/h4-17,26-28,35H,18-19H2,1-3H3/b22-17+
InChIKeyUMNUUJZYAQOEIX-OQKWZONESA-N
XLogP6.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633669) is tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is CC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccccc3F)C2=O)C1c1ccccc1F.
What is the InChIKey of tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is UMNUUJZYAQOEIX-OQKWZONESA-N. The full InChI is InChI=1S/C32H31F2NO3S/c1-31(2,3)38-30(37)27-26(23-14-8-10-16-25(23)34)32(28(35-27)20-11-5-4-6-12-20)19-39-18-22(29(32)36)17-21-13-7-9-15-24(21)33/h4-17,26-28,35H,18-19H2,1-3H3/b22-17+.
What are the key properties of tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 547.67 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).