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

C20H23BrN2O2 — CID 24761277

IUPAC1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(Br)cc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C20H23BrN2O2/c21-18-8-6-16(7-9-18)14-22-11-10-20(25)23(13-12-22)19(15-24)17-4-2-1-3-5-17/h1-9,19,24H,10-15H2/t19-/m1/s1
InChIKeyUNINUUMUOQNJJB-LJQANCHMSA-N
MW403.32 g/mol
LogP3.22
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one (PubChem CID 24761277) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
PubChem CID24761277
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(Br)cc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C20H23BrN2O2/c21-18-8-6-16(7-9-18)14-22-11-10-20(25)23(13-12-22)19(15-24)17-4-2-1-3-5-17/h1-9,19,24H,10-15H2/t19-/m1/s1
InChIKeyUNINUUMUOQNJJB-LJQANCHMSA-N
XLogP3.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one (CID 24761277) is 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(Br)cc2)CCN1[C@H](CO)c1ccccc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
The InChIKey is UNINUUMUOQNJJB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c21-18-8-6-16(7-9-18)14-22-11-10-20(25)23(13-12-22)19(15-24)17-4-2-1-3-5-17/h1-9,19,24H,10-15H2/t19-/m1/s1.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one has a molecular weight of 403.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).