4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

C20H25N3O2 — CID 24761259

IUPAC4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1[C@H](CO)Cc1ccccc1
InChIInChI=1S/C20H25N3O2/c24-16-19(13-17-5-2-1-3-6-17)23-12-11-22(10-8-20(23)25)15-18-7-4-9-21-14-18/h1-7,9,14,19,24H,8,10-13,15-16H2/t19-/m0/s1
InChIKeyGJQQJGZKSDFDOH-IBGZPJMESA-N
MW339.44 g/mol
LogP1.72
Rot. Bonds6

About 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (PubChem CID 24761259) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
PubChem CID24761259
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1[C@H](CO)Cc1ccccc1
InChIInChI=1S/C20H25N3O2/c24-16-19(13-17-5-2-1-3-6-17)23-12-11-22(10-8-20(23)25)15-18-7-4-9-21-14-18/h1-7,9,14,19,24H,8,10-13,15-16H2/t19-/m0/s1
InChIKeyGJQQJGZKSDFDOH-IBGZPJMESA-N
XLogP1.72
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (CID 24761259) is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is O=C1CCN(Cc2cccnc2)CCN1[C@H](CO)Cc1ccccc1.
What is the InChIKey of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is GJQQJGZKSDFDOH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O2/c24-16-19(13-17-5-2-1-3-6-17)23-12-11-22(10-8-20(23)25)15-18-7-4-9-21-14-18/h1-7,9,14,19,24H,8,10-13,15-16H2/t19-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 339.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).