(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one

C20H23N3O2 — CID 125144222

IUPAC(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C1NCCCN(C(=O)CCc2ccccn2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H23N3O2/c24-19(11-10-17-9-4-5-12-21-17)23-14-6-13-22-20(25)18(23)15-16-7-2-1-3-8-16/h1-5,7-9,12,18H,6,10-11,13-15H2,(H,22,25)/t18-/m0/s1
InChIKeyONYMLWXZKRGJHD-SFHVURJKSA-N
MW337.42 g/mol
LogP1.97
Rot. Bonds5

About (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one

(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one (PubChem CID 125144222) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
PubChem CID125144222
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C1NCCCN(C(=O)CCc2ccccn2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H23N3O2/c24-19(11-10-17-9-4-5-12-21-17)23-14-6-13-22-20(25)18(23)15-16-7-2-1-3-8-16/h1-5,7-9,12,18H,6,10-11,13-15H2,(H,22,25)/t18-/m0/s1
InChIKeyONYMLWXZKRGJHD-SFHVURJKSA-N
XLogP1.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122021973
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
3-benzyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-2-one
CID 45232095
1-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96580901
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one (CID 125144222) is (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one is O=C1NCCCN(C(=O)CCc2ccccn2)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is ONYMLWXZKRGJHD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-19(11-10-17-9-4-5-12-21-17)23-14-6-13-22-20(25)18(23)15-16-7-2-1-3-8-16/h1-5,7-9,12,18H,6,10-11,13-15H2,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one?
(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 337.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 125144222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).