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

C21H26N2O3 — CID 24761303

IUPAC1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c24-16-19(14-17-4-2-1-3-5-17)23-13-12-22(11-10-21(23)26)15-18-6-8-20(25)9-7-18/h1-9,19,24-25H,10-16H2/t19-/m0/s1
InChIKeyBUAMUIBQFXVYMV-IBGZPJMESA-N
MW354.45 g/mol
LogP2.03
Rot. Bonds6

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

1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761303) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID24761303
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c24-16-19(14-17-4-2-1-3-5-17)23-13-12-22(11-10-21(23)26)15-18-6-8-20(25)9-7-18/h1-9,19,24-25H,10-16H2/t19-/m0/s1
InChIKeyBUAMUIBQFXVYMV-IBGZPJMESA-N
XLogP2.03
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.03
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-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 24761278
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-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 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (CID 24761303) is 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is BUAMUIBQFXVYMV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O3/c24-16-19(14-17-4-2-1-3-5-17)23-13-12-22(11-10-21(23)26)15-18-6-8-20(25)9-7-18/h1-9,19,24-25H,10-16H2/t19-/m0/s1.
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 354.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).