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

C12H24N2O2 — CID 24816471

IUPAC4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(C)CCC1=O
InChIInChI=1S/C12H24N2O2/c1-10(2)8-11(9-15)14-7-6-13(3)5-4-12(14)16/h10-11,15H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyQBVUZPVUIATREZ-NSHDSACASA-N
MW228.34 g/mol
LogP0.56
Rot. Bonds4

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

4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one (PubChem CID 24816471) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one
PubChem CID24816471
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(C)CCC1=O
InChIInChI=1S/C12H24N2O2/c1-10(2)8-11(9-15)14-7-6-13(3)5-4-12(14)16/h10-11,15H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyQBVUZPVUIATREZ-NSHDSACASA-N
XLogP0.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one (CID 24816471) is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one is CC(C)C[C@@H](CO)N1CCN(C)CCC1=O.
What is the InChIKey of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is QBVUZPVUIATREZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10(2)8-11(9-15)14-7-6-13(3)5-4-12(14)16/h10-11,15H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 228.34 g/mol, XLogP of 0.56, 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-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 24816471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).