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

C19H23N3O2 — CID 24761240

IUPAC4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C19H23N3O2/c23-15-18(17-6-2-1-3-7-17)22-12-11-21(10-8-19(22)24)14-16-5-4-9-20-13-16/h1-7,9,13,18,23H,8,10-12,14-15H2/t18-/m1/s1
InChIKeyVQTFJYCVYWXUFE-GOSISDBHSA-N
MW325.41 g/mol
LogP1.85
Rot. Bonds5

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

4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (PubChem CID 24761240) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
PubChem CID24761240
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C19H23N3O2/c23-15-18(17-6-2-1-3-7-17)22-12-11-21(10-8-19(22)24)14-16-5-4-9-20-13-16/h1-7,9,13,18,23H,8,10-12,14-15H2/t18-/m1/s1
InChIKeyVQTFJYCVYWXUFE-GOSISDBHSA-N
XLogP1.85
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
CID 24761280
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97210143
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733228
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (CID 24761240) is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is O=C1CCN(Cc2cccnc2)CCN1[C@H](CO)c1ccccc1.
What is the InChIKey of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is VQTFJYCVYWXUFE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-15-18(17-6-2-1-3-7-17)22-12-11-21(10-8-19(22)24)14-16-5-4-9-20-13-16/h1-7,9,13,18,23H,8,10-12,14-15H2/t18-/m1/s1.
What are the key properties of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 325.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).