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

C15H22N2O2 — CID 24816480

IUPAC4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C15H22N2O2/c1-16-8-7-15(19)17(10-9-16)14(12-18)11-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3/t14-/m0/s1
InChIKeyFVAYTRPRKIEMRV-AWEZNQCLSA-N
MW262.35 g/mol
LogP0.75
Rot. Bonds4

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

4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one (PubChem CID 24816480) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
PubChem CID24816480
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C15H22N2O2/c1-16-8-7-15(19)17(10-9-16)14(12-18)11-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3/t14-/m0/s1
InChIKeyFVAYTRPRKIEMRV-AWEZNQCLSA-N
XLogP0.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-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 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one (CID 24816480) is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one is CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is FVAYTRPRKIEMRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-16-8-7-15(19)17(10-9-16)14(12-18)11-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 262.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 24816480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).