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

C25H22N2OSe — CID 56681845

IUPAC(3R)-1-naphthalen-2-yl-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)c1ccc2ccccc2c1
InChIInChI=1S/C25H22N2OSe/c28-23(20-14-13-17-7-4-5-10-19(17)15-20)16-22(18-8-2-1-3-9-18)21-11-6-12-24-25(21)26-27-29-24/h1-5,7-10,13-15,21-22H,6,11-12,16H2/t21-,22-/m0/s1
InChIKeyHHWBATSZWDJTPG-VXKWHMMOSA-N
MW445.42 g/mol
LogP5.16
Rot. Bonds5

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

(3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (PubChem CID 56681845) has the molecular formula C25H22N2OSe and a molecular weight of 445.42 g/mol. Its IUPAC name is (3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
PubChem CID56681845
Molecular FormulaC25H22N2OSe
Molecular Weight445.42 g/mol
Exact Mass446.09
IUPAC Name(3R)-1-naphthalen-2-yl-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)c1ccc2ccccc2c1
InChIInChI=1S/C25H22N2OSe/c28-23(20-14-13-17-7-4-5-10-19(17)15-20)16-22(18-8-2-1-3-9-18)21-11-6-12-24-25(21)26-27-29-24/h1-5,7-10,13-15,21-22H,6,11-12,16H2/t21-,22-/m0/s1
InChIKeyHHWBATSZWDJTPG-VXKWHMMOSA-N
XLogP5.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.16
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-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The IUPAC name of (3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (CID 56681845) is (3R)-1-naphthalen-2-yl-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-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The canonical SMILES for (3R)-1-naphthalen-2-yl-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)c1ccc2ccccc2c1.
What is the InChIKey of (3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The InChIKey is HHWBATSZWDJTPG-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H22N2OSe/c28-23(20-14-13-17-7-4-5-10-19(17)15-20)16-22(18-8-2-1-3-9-18)21-11-6-12-24-25(21)26-27-29-24/h1-5,7-10,13-15,21-22H,6,11-12,16H2/t21-,22-/m0/s1.
What are the key properties of (3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
(3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one has a molecular weight of 445.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-naphthalen-2-yl-3-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is sourced from PubChem (CID 56681845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).