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

C21H18Cl2N2OSe — CID 56671790

IUPAC(3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N2OSe/c22-15-8-4-13(5-9-15)18(12-19(26)14-6-10-16(23)11-7-14)17-2-1-3-20-21(17)24-25-27-20/h4-11,17-18H,1-3,12H2/t17-,18-/m0/s1
InChIKeyQZHUVKROOJOSSE-ROUUACIJSA-N
MW464.25 g/mol
LogP5.32
Rot. Bonds5

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

(3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (PubChem CID 56671790) has the molecular formula C21H18Cl2N2OSe and a molecular weight of 464.25 g/mol. Its IUPAC name is (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
PubChem CID56671790
Molecular FormulaC21H18Cl2N2OSe
Molecular Weight464.25 g/mol
Exact Mass464.00
IUPAC Name(3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N2OSe/c22-15-8-4-13(5-9-15)18(12-19(26)14-6-10-16(23)11-7-14)17-2-1-3-20-21(17)24-25-27-20/h4-11,17-18H,1-3,12H2/t17-,18-/m0/s1
InChIKeyQZHUVKROOJOSSE-ROUUACIJSA-N
XLogP5.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.25
LogP ≤ 55.32
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)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The IUPAC name of (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (CID 56671790) is (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.
What is the SMILES notation for (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The canonical SMILES for (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is O=C(C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The InChIKey is QZHUVKROOJOSSE-ROUUACIJSA-N. The full InChI is InChI=1S/C21H18Cl2N2OSe/c22-15-8-4-13(5-9-15)18(12-19(26)14-6-10-16(23)11-7-14)17-2-1-3-20-21(17)24-25-27-20/h4-11,17-18H,1-3,12H2/t17-,18-/m0/s1.
What are the key properties of (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
(3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one has a molecular weight of 464.25 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-bis(4-chlorophenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is sourced from PubChem (CID 56671790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).