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

C22H22N2O2Se — CID 56681848

IUPAC(3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H22N2O2Se/c1-26-17-12-10-15(11-13-17)19(14-20(25)16-6-3-2-4-7-16)18-8-5-9-21-22(18)23-24-27-21/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3/t18-,19-/m0/s1
InChIKeyUKUVTAAGBTUPJJ-OALUTQOASA-N
MW425.39 g/mol
LogP4.02
Rot. Bonds6

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

(3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (PubChem CID 56681848) has the molecular formula C22H22N2O2Se and a molecular weight of 425.39 g/mol. Its IUPAC name is (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
PubChem CID56681848
Molecular FormulaC22H22N2O2Se
Molecular Weight425.39 g/mol
Exact Mass426.08
IUPAC Name(3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H22N2O2Se/c1-26-17-12-10-15(11-13-17)19(14-20(25)16-6-3-2-4-7-16)18-8-5-9-21-22(18)23-24-27-21/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3/t18-,19-/m0/s1
InChIKeyUKUVTAAGBTUPJJ-OALUTQOASA-N
XLogP4.02
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The IUPAC name of (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (CID 56681848) is (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.
What is the SMILES notation for (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The canonical SMILES for (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is COc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The InChIKey is UKUVTAAGBTUPJJ-OALUTQOASA-N. The full InChI is InChI=1S/C22H22N2O2Se/c1-26-17-12-10-15(11-13-17)19(14-20(25)16-6-3-2-4-7-16)18-8-5-9-21-22(18)23-24-27-21/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
(3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one has a molecular weight of 425.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxyphenyl)-1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is sourced from PubChem (CID 56681848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).