(3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one

C18H16ClNO2SSe — CID 71652463

IUPAC(3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one
SMILESO=C1[C@@H](Oc2ccc(Cl)cc2)[C@]2(SCCC[Se]2)N1c1ccccc1
InChIInChI=1S/C18H16ClNO2SSe/c19-13-7-9-15(10-8-13)22-16-17(21)20(14-5-2-1-3-6-14)18(16)23-11-4-12-24-18/h1-3,5-10,16H,4,11-12H2/t16-,18-/m1/s1
InChIKeyRJLLRPKNKQBHOE-SJLPKXTDSA-N
MW424.81 g/mol
LogP4.05
Rot. Bonds3

About (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one

(3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one (PubChem CID 71652463) has the molecular formula C18H16ClNO2SSe and a molecular weight of 424.81 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one
PubChem CID71652463
Molecular FormulaC18H16ClNO2SSe
Molecular Weight424.81 g/mol
Exact Mass424.98
IUPAC Name(3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one
SMILESO=C1[C@@H](Oc2ccc(Cl)cc2)[C@]2(SCCC[Se]2)N1c1ccccc1
InChIInChI=1S/C18H16ClNO2SSe/c19-13-7-9-15(10-8-13)22-16-17(21)20(14-5-2-1-3-6-14)18(16)23-11-4-12-24-18/h1-3,5-10,16H,4,11-12H2/t16-,18-/m1/s1
InChIKeyRJLLRPKNKQBHOE-SJLPKXTDSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

6-phenoxy-2,4-diphenyl-4-azaspiro[2.3]hexan-5-one
CID 14870164
(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 6566413
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
1'-[(4-chlorophenyl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3263594
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
benzyl-(4-chlorophenoxy)-di(piperidin-1-yl)phosphanium
CID 162095178
2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 2816190
4-(4-chlorophenoxy)azetidin-2-one
CID 57320787
4-(4-chlorophenoxy)cyclohexan-1-one
CID 58923771
(5S,6S)-6-phenoxy-5-phenyl-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 165351417
(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 69417133
3-[3-(4-chlorophenoxy)propyl]-5-phenylimidazolidine-2,4-dione
CID 84571309

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one?
The IUPAC name of (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one (CID 71652463) is (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one?
The canonical SMILES for (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one is O=C1[C@@H](Oc2ccc(Cl)cc2)[C@]2(SCCC[Se]2)N1c1ccccc1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one?
The InChIKey is RJLLRPKNKQBHOE-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H16ClNO2SSe/c19-13-7-9-15(10-8-13)22-16-17(21)20(14-5-2-1-3-6-14)18(16)23-11-4-12-24-18/h1-3,5-10,16H,4,11-12H2/t16-,18-/m1/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one?
(3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one has a molecular weight of 424.81 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenoxy)-1-phenyl-5-thia-9-selena-1-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 71652463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).