1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

C21H26N2O3 — CID 97276411

IUPAC1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCN(Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C21H26N2O3/c24-16-19-8-6-17(7-9-19)12-21(26)23-11-10-22(14-20(25)15-23)13-18-4-2-1-3-5-18/h1-9,20,24-25H,10-16H2/t20-/m0/s1
InChIKeyWLFJFXBYYCXDII-FQEVSTJZSA-N
MW354.45 g/mol
LogP1.43
Rot. Bonds5

About 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (PubChem CID 97276411) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
PubChem CID97276411
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCN(Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C21H26N2O3/c24-16-19-8-6-17(7-9-19)12-21(26)23-11-10-22(14-20(25)15-23)13-18-4-2-1-3-5-18/h1-9,20,24-25H,10-16H2/t20-/m0/s1
InChIKeyWLFJFXBYYCXDII-FQEVSTJZSA-N
XLogP1.43
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 97277591
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
CID 97278011
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
CID 74246478
1-(4-benzylpiperazin-1-yl)-2-(4-morpholin-4-ylphenyl)ethanone
CID 110411980
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 97276592
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (CID 97276411) is 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is O=C(Cc1ccc(CO)cc1)N1CCN(Cc2ccccc2)C[C@H](O)C1.
What is the InChIKey of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is WLFJFXBYYCXDII-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-16-19-8-6-17(7-9-19)12-21(26)23-11-10-22(14-20(25)15-23)13-18-4-2-1-3-5-18/h1-9,20,24-25H,10-16H2/t20-/m0/s1.
What are the key properties of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 97276411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).