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

C21H20N2OSe — CID 56669627

IUPAC(3R)-1,3-diphenyl-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)c1ccccc1
InChIInChI=1S/C21H20N2OSe/c24-19(16-10-5-2-6-11-16)14-18(15-8-3-1-4-9-15)17-12-7-13-20-21(17)22-23-25-20/h1-6,8-11,17-18H,7,12-14H2/t17-,18-/m0/s1
InChIKeyIDHSHRRTABDYJR-ROUUACIJSA-N
MW395.36 g/mol
LogP4.01
Rot. Bonds5

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

(3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (PubChem CID 56669627) has the molecular formula C21H20N2OSe and a molecular weight of 395.36 g/mol. Its IUPAC name is (3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
PubChem CID56669627
Molecular FormulaC21H20N2OSe
Molecular Weight395.36 g/mol
Exact Mass396.07
IUPAC Name(3R)-1,3-diphenyl-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)c1ccccc1
InChIInChI=1S/C21H20N2OSe/c24-19(16-10-5-2-6-11-16)14-18(15-8-3-1-4-9-15)17-12-7-13-20-21(17)22-23-25-20/h1-6,8-11,17-18H,7,12-14H2/t17-,18-/m0/s1
InChIKeyIDHSHRRTABDYJR-ROUUACIJSA-N
XLogP4.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.01
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-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The IUPAC name of (3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (CID 56669627) is (3R)-1,3-diphenyl-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-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The canonical SMILES for (3R)-1,3-diphenyl-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)c1ccccc1.
What is the InChIKey of (3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The InChIKey is IDHSHRRTABDYJR-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20N2OSe/c24-19(16-10-5-2-6-11-16)14-18(15-8-3-1-4-9-15)17-12-7-13-20-21(17)22-23-25-20/h1-6,8-11,17-18H,7,12-14H2/t17-,18-/m0/s1.
What are the key properties of (3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
(3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one has a molecular weight of 395.36 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is sourced from PubChem (CID 56669627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).