tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide

C31H33ClFN2O2Si- — CID 142335972

IUPACtert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide
SMILESCC1=NN(c2ccc(F)cc2Cl)C(=O)C12CCC(O)C(c1ccccc1[Si-](c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C31H33ClFN2O2Si/c1-20-31(29(37)35(34-20)26-15-14-21(33)18-25(26)32)17-16-27(36)24(19-31)23-12-8-9-13-28(23)38(30(2,3)4)22-10-6-5-7-11-22/h5-15,18,24,27,36H,16-17,19H2,1-4H3/q-1
InChIKeyKNJWASUVEMMVQZ-UHFFFAOYSA-N
MW548.15 g/mol
LogP5.93
Rot. Bonds4

About tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide

tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide (PubChem CID 142335972) has the molecular formula C31H33ClFN2O2Si- and a molecular weight of 548.15 g/mol. Its IUPAC name is tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide.

Molecular Properties

Compound Nametert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide
PubChem CID142335972
Molecular FormulaC31H33ClFN2O2Si-
Molecular Weight548.15 g/mol
Exact Mass547.20
IUPAC Nametert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide
SMILESCC1=NN(c2ccc(F)cc2Cl)C(=O)C12CCC(O)C(c1ccccc1[Si-](c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C31H33ClFN2O2Si/c1-20-31(29(37)35(34-20)26-15-14-21(33)18-25(26)32)17-16-27(36)24(19-31)23-12-8-9-13-28(23)38(30(2,3)4)22-10-6-5-7-11-22/h5-15,18,24,27,36H,16-17,19H2,1-4H3/q-1
InChIKeyKNJWASUVEMMVQZ-UHFFFAOYSA-N
XLogP5.93
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.15
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide 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-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide?
The IUPAC name of tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide (CID 142335972) is tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide.
What is the SMILES notation for tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide?
The canonical SMILES for tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide is CC1=NN(c2ccc(F)cc2Cl)C(=O)C12CCC(O)C(c1ccccc1[Si-](c1ccccc1)C(C)(C)C)C2.
What is the InChIKey of tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide?
The InChIKey is KNJWASUVEMMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN2O2Si/c1-20-31(29(37)35(34-20)26-15-14-21(33)18-25(26)32)17-16-27(36)24(19-31)23-12-8-9-13-28(23)38(30(2,3)4)22-10-6-5-7-11-22/h5-15,18,24,27,36H,16-17,19H2,1-4H3/q-1.
What are the key properties of tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide?
tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide has a molecular weight of 548.15 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-(2-chloro-4-fluorophenyl)-8-hydroxy-1-methyl-4-oxo-2,3-diazaspiro[4.5]dec-1-en-7-yl]phenyl]-phenylsilanide is sourced from PubChem (CID 142335972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).