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

C16H24N2O2 — CID 24761236

IUPAC4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O2/c1-2-9-17-10-8-16(20)18(12-11-17)15(13-19)14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3/t15-/m1/s1
InChIKeyDJYQYRNESQIIEY-OAHLLOKOSA-N
MW276.38 g/mol
LogP1.66
Rot. Bonds5

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

4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one (PubChem CID 24761236) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
PubChem CID24761236
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O2/c1-2-9-17-10-8-16(20)18(12-11-17)15(13-19)14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3/t15-/m1/s1
InChIKeyDJYQYRNESQIIEY-OAHLLOKOSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one (CID 24761236) is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is DJYQYRNESQIIEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-9-17-10-8-16(20)18(12-11-17)15(13-19)14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3/t15-/m1/s1.
What are the key properties of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 276.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).