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

C31H26N2OSe — CID 71592845

IUPAC(3R)-1-(2-naphthalen-2-ylphenyl)-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)c1ccccc1-c1ccc2ccccc2c1
InChIInChI=1S/C31H26N2OSe/c34-29(26-14-7-6-13-25(26)24-18-17-21-9-4-5-12-23(21)19-24)20-28(22-10-2-1-3-11-22)27-15-8-16-30-31(27)32-33-35-30/h1-7,9-14,17-19,27-28H,8,15-16,20H2/t27-,28-/m0/s1
InChIKeyHWBFEPSEZUOXHO-NSOVKSMOSA-N
MW521.52 g/mol
LogP6.83
Rot. Bonds6

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

(3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (PubChem CID 71592845) has the molecular formula C31H26N2OSe and a molecular weight of 521.52 g/mol. Its IUPAC name is (3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
PubChem CID71592845
Molecular FormulaC31H26N2OSe
Molecular Weight521.52 g/mol
Exact Mass522.12
IUPAC Name(3R)-1-(2-naphthalen-2-ylphenyl)-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)c1ccccc1-c1ccc2ccccc2c1
InChIInChI=1S/C31H26N2OSe/c34-29(26-14-7-6-13-25(26)24-18-17-21-9-4-5-12-23(21)19-24)20-28(22-10-2-1-3-11-22)27-15-8-16-30-31(27)32-33-35-30/h1-7,9-14,17-19,27-28H,8,15-16,20H2/t27-,28-/m0/s1
InChIKeyHWBFEPSEZUOXHO-NSOVKSMOSA-N
XLogP6.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 56.83
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-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The IUPAC name of (3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (CID 71592845) is (3R)-1-(2-naphthalen-2-ylphenyl)-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-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The canonical SMILES for (3R)-1-(2-naphthalen-2-ylphenyl)-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)c1ccccc1-c1ccc2ccccc2c1.
What is the InChIKey of (3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The InChIKey is HWBFEPSEZUOXHO-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H26N2OSe/c34-29(26-14-7-6-13-25(26)24-18-17-21-9-4-5-12-23(21)19-24)20-28(22-10-2-1-3-11-22)27-15-8-16-30-31(27)32-33-35-30/h1-7,9-14,17-19,27-28H,8,15-16,20H2/t27-,28-/m0/s1.
What are the key properties of (3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
(3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one has a molecular weight of 521.52 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-naphthalen-2-ylphenyl)-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is sourced from PubChem (CID 71592845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).