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

C14H20N2O2 — CID 24793750

IUPAC4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C14H20N2O2/c1-15-8-7-14(18)16(10-9-15)13(11-17)12-5-3-2-4-6-12/h2-6,13,17H,7-11H2,1H3/t13-/m1/s1
InChIKeyHTELZKKAOIXXAU-CYBMUJFWSA-N
MW248.33 g/mol
LogP0.88
Rot. Bonds3

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

4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one (PubChem CID 24793750) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one
PubChem CID24793750
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C14H20N2O2/c1-15-8-7-14(18)16(10-9-15)13(11-17)12-5-3-2-4-6-12/h2-6,13,17H,7-11H2,1H3/t13-/m1/s1
InChIKeyHTELZKKAOIXXAU-CYBMUJFWSA-N
XLogP0.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.88
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-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one (CID 24793750) is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one is CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is HTELZKKAOIXXAU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15-8-7-14(18)16(10-9-15)13(11-17)12-5-3-2-4-6-12/h2-6,13,17H,7-11H2,1H3/t13-/m1/s1.
What are the key properties of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one?
4-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 248.33 g/mol, XLogP of 0.88, 3 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-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 24793750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).