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

C14H28N2O2 — CID 24789461

IUPAC4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-4-6-15-7-5-14(18)16(9-8-15)13(11-17)10-12(2)3/h12-13,17H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyVEFAKRVNJXRLLY-ZDUSSCGKSA-N
MW256.39 g/mol
LogP1.34
Rot. Bonds6

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

4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one (PubChem CID 24789461) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
PubChem CID24789461
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-4-6-15-7-5-14(18)16(9-8-15)13(11-17)10-12(2)3/h12-13,17H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyVEFAKRVNJXRLLY-ZDUSSCGKSA-N
XLogP1.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.34
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-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one (CID 24789461) is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1.
What is the InChIKey of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is VEFAKRVNJXRLLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-6-15-7-5-14(18)16(9-8-15)13(11-17)10-12(2)3/h12-13,17H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 256.39 g/mol, XLogP of 1.34, 6 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-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24789461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).