(3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one

C21H19ClN2OSe — CID 56661445

IUPAC(3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESO=C(C[C@@H](c1ccccc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2OSe/c22-16-11-9-15(10-12-16)19(25)13-18(14-5-2-1-3-6-14)17-7-4-8-20-21(17)23-24-26-20/h1-3,5-6,9-12,17-18H,4,7-8,13H2/t17-,18-/m0/s1
InChIKeyCZYFPLLUWQOXCW-ROUUACIJSA-N
MW429.81 g/mol
LogP4.66
Rot. Bonds5

About (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one

(3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (PubChem CID 56661445) has the molecular formula C21H19ClN2OSe and a molecular weight of 429.81 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
PubChem CID56661445
Molecular FormulaC21H19ClN2OSe
Molecular Weight429.81 g/mol
Exact Mass430.04
IUPAC Name(3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESO=C(C[C@@H](c1ccccc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2OSe/c22-16-11-9-15(10-12-16)19(25)13-18(14-5-2-1-3-6-14)17-7-4-8-20-21(17)23-24-26-20/h1-3,5-6,9-12,17-18H,4,7-8,13H2/t17-,18-/m0/s1
InChIKeyCZYFPLLUWQOXCW-ROUUACIJSA-N
XLogP4.66
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The IUPAC name of (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (CID 56661445) is (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is O=C(C[C@@H](c1ccccc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The InChIKey is CZYFPLLUWQOXCW-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19ClN2OSe/c22-16-11-9-15(10-12-16)19(25)13-18(14-5-2-1-3-6-14)17-7-4-8-20-21(17)23-24-26-20/h1-3,5-6,9-12,17-18H,4,7-8,13H2/t17-,18-/m0/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
(3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one has a molecular weight of 429.81 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is sourced from PubChem (CID 56661445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).