(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one

C21H25NO2S — CID 24789395

IUPAC(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESO=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2S/c23-18-11-12-21(24)22(15-13-18)16-14-20(17-7-3-1-4-8-17)25-19-9-5-2-6-10-19/h1-10,18,20,23H,11-16H2/t18-,20+/m1/s1
InChIKeyQOWYRDHTFKQBOD-QUCCMNQESA-N
MW355.50 g/mol
LogP4.28
Rot. Bonds6

About (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one

(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one (PubChem CID 24789395) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
PubChem CID24789395
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESO=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2S/c23-18-11-12-21(24)22(15-13-18)16-14-20(17-7-3-1-4-8-17)25-19-9-5-2-6-10-19/h1-10,18,20,23H,11-16H2/t18-,20+/m1/s1
InChIKeyQOWYRDHTFKQBOD-QUCCMNQESA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one (CID 24789395) is (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one is O=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The InChIKey is QOWYRDHTFKQBOD-QUCCMNQESA-N. The full InChI is InChI=1S/C21H25NO2S/c23-18-11-12-21(24)22(15-13-18)16-14-20(17-7-3-1-4-8-17)25-19-9-5-2-6-10-19/h1-10,18,20,23H,11-16H2/t18-,20+/m1/s1.
What are the key properties of (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one has a molecular weight of 355.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one is sourced from PubChem (CID 24789395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).