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

C20H32N2O2 — CID 24761271

IUPAC1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
SMILESCCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-9-13-21-14-12-20(24)22(16-15-21)19(17-23)18-10-7-6-8-11-18/h6-8,10-11,19,23H,2-5,9,12-17H2,1H3/t19-/m1/s1
InChIKeyCKKLZEFQXNNZED-LJQANCHMSA-N
MW332.49 g/mol
LogP3.22
Rot. Bonds9

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

1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one (PubChem CID 24761271) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
PubChem CID24761271
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
SMILESCCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-9-13-21-14-12-20(24)22(16-15-21)19(17-23)18-10-7-6-8-11-18/h6-8,10-11,19,23H,2-5,9,12-17H2,1H3/t19-/m1/s1
InChIKeyCKKLZEFQXNNZED-LJQANCHMSA-N
XLogP3.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-heptyl-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-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one (CID 24761271) is 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one is CCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1.
What is the InChIKey of 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
The InChIKey is CKKLZEFQXNNZED-LJQANCHMSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-9-13-21-14-12-20(24)22(16-15-21)19(17-23)18-10-7-6-8-11-18/h6-8,10-11,19,23H,2-5,9,12-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one?
1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one has a molecular weight of 332.49 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).