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

C34H36FNO3S — CID 156633674

IUPACtert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCc1ccccc1/C=C1\CSCC2(C1=O)C(c1ccc(F)cc1)NC(C(=O)OC(C)(C)C)C2c1ccccc1C
InChIInChI=1S/C34H36FNO3S/c1-21-10-6-8-12-24(21)18-25-19-40-20-34(31(25)37)28(27-13-9-7-11-22(27)2)29(32(38)39-33(3,4)5)36-30(34)23-14-16-26(35)17-15-23/h6-18,28-30,36H,19-20H2,1-5H3/b25-18+
InChIKeyVAIQTZCYEUQPEI-XIEYBQDHSA-N
MW557.73 g/mol
LogP6.97
Rot. Bonds4

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

tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633674) has the molecular formula C34H36FNO3S and a molecular weight of 557.73 g/mol. Its IUPAC name is tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633674
Molecular FormulaC34H36FNO3S
Molecular Weight557.73 g/mol
Exact Mass557.24
IUPAC Nametert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCc1ccccc1/C=C1\CSCC2(C1=O)C(c1ccc(F)cc1)NC(C(=O)OC(C)(C)C)C2c1ccccc1C
InChIInChI=1S/C34H36FNO3S/c1-21-10-6-8-12-24(21)18-25-19-40-20-34(31(25)37)28(27-13-9-7-11-22(27)2)29(32(38)39-33(3,4)5)36-30(34)23-14-16-26(35)17-15-23/h6-18,28-30,36H,19-20H2,1-5H3/b25-18+
InChIKeyVAIQTZCYEUQPEI-XIEYBQDHSA-N
XLogP6.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 56.97
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)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633674) is tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate is Cc1ccccc1/C=C1\CSCC2(C1=O)C(c1ccc(F)cc1)NC(C(=O)OC(C)(C)C)C2c1ccccc1C.
What is the InChIKey of tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is VAIQTZCYEUQPEI-XIEYBQDHSA-N. The full InChI is InChI=1S/C34H36FNO3S/c1-21-10-6-8-12-24(21)18-25-19-40-20-34(31(25)37)28(27-13-9-7-11-22(27)2)29(32(38)39-33(3,4)5)36-30(34)23-14-16-26(35)17-15-23/h6-18,28-30,36H,19-20H2,1-5H3/b25-18+.
What are the key properties of tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 557.73 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-[(2-methylphenyl)methylidene]-6-oxo-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).