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

C32H31F2NO3S — CID 156633668

IUPACtert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-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\c3cccc(F)c3)C2=O)C1c1cccc(F)c1
InChIInChI=1S/C32H31F2NO3S/c1-31(2,3)38-30(37)27-26(22-12-8-14-25(34)17-22)32(28(35-27)21-10-5-4-6-11-21)19-39-18-23(29(32)36)15-20-9-7-13-24(33)16-20/h4-17,26-28,35H,18-19H2,1-3H3/b23-15+
InChIKeyDIZLGWWQUWNZJY-HZHRSRAPSA-N
MW547.67 g/mol
LogP6.49
Rot. Bonds4

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

tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633668) has the molecular formula C32H31F2NO3S and a molecular weight of 547.67 g/mol. Its IUPAC name is tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633668
Molecular FormulaC32H31F2NO3S
Molecular Weight547.67 g/mol
Exact Mass547.20
IUPAC Nametert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-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\c3cccc(F)c3)C2=O)C1c1cccc(F)c1
InChIInChI=1S/C32H31F2NO3S/c1-31(2,3)38-30(37)27-26(22-12-8-14-25(34)17-22)32(28(35-27)21-10-5-4-6-11-21)19-39-18-23(29(32)36)15-20-9-7-13-24(33)16-20/h4-17,26-28,35H,18-19H2,1-3H3/b23-15+
InChIKeyDIZLGWWQUWNZJY-HZHRSRAPSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633668) is tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-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-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-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\c3cccc(F)c3)C2=O)C1c1cccc(F)c1.
What is the InChIKey of tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is DIZLGWWQUWNZJY-HZHRSRAPSA-N. The full InChI is InChI=1S/C32H31F2NO3S/c1-31(2,3)38-30(37)27-26(22-12-8-14-25(34)17-22)32(28(35-27)21-10-5-4-6-11-21)19-39-18-23(29(32)36)15-20-9-7-13-24(33)16-20/h4-17,26-28,35H,18-19H2,1-3H3/b23-15+.
What are the key properties of tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-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-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).