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

C18H28N2O2 — CID 24761256

IUPAC1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H28N2O2/c1-15(2)12-17(14-21)20-11-10-19(9-8-18(20)22)13-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyFPSAUIPGRMZFIX-KRWDZBQOSA-N
MW304.43 g/mol
LogP2.13
Rot. Bonds6

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

1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761256) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one
PubChem CID24761256
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H28N2O2/c1-15(2)12-17(14-21)20-11-10-19(9-8-18(20)22)13-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyFPSAUIPGRMZFIX-KRWDZBQOSA-N
XLogP2.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one (CID 24761256) is 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one is CC(C)C[C@@H](CO)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one?
The InChIKey is FPSAUIPGRMZFIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15(2)12-17(14-21)20-11-10-19(9-8-18(20)22)13-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one?
1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one has a molecular weight of 304.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).