4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one

C20H24N2O3 — CID 24761278

IUPAC4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C20H24N2O3/c23-15-19(17-4-2-1-3-5-17)22-13-12-21(11-10-20(22)25)14-16-6-8-18(24)9-7-16/h1-9,19,23-24H,10-15H2/t19-/m1/s1
InChIKeyBBSMOMYKEHJDLJ-LJQANCHMSA-N
MW340.42 g/mol
LogP2.16
Rot. Bonds5

About 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one

4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24761278) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID24761278
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C20H24N2O3/c23-15-19(17-4-2-1-3-5-17)22-13-12-21(11-10-20(22)25)14-16-6-8-18(24)9-7-16/h1-9,19,23-24H,10-15H2/t19-/m1/s1
InChIKeyBBSMOMYKEHJDLJ-LJQANCHMSA-N
XLogP2.16
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(3-methylbutanoyl)-1,2,4-triazepan-3-one
CID 466711
N-benzyl-2-(5,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide
CID 49832953
4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 24761279
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
CID 24761281
1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 24761303
1-Benzyl-3-[4-(4-hydroxyphenyl)azepan-1-yl]pyrrolidin-2-one
CID 118207600
4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 24761247
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 24761255
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 24793500
1-benzyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
CID 24761280
4-(2-Hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 24816468
(13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
CID 45270056

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one (CID 24761278) is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)c1ccccc1.
What is the InChIKey of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is BBSMOMYKEHJDLJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-15-19(17-4-2-1-3-5-17)22-13-12-21(11-10-20(22)25)14-16-6-8-18(24)9-7-16/h1-9,19,23-24H,10-15H2/t19-/m1/s1.
What are the key properties of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 340.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).