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

C18H28N2O3 — CID 24761247

IUPAC4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O
InChIInChI=1S/C18H28N2O3/c1-14(2)11-16(13-21)20-10-9-19(8-7-18(20)23)12-15-3-5-17(22)6-4-15/h3-6,14,16,21-22H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyPRQSBJCHNWNOPI-INIZCTEOSA-N
MW320.43 g/mol
LogP1.83
Rot. Bonds6

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

4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24761247) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID24761247
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O
InChIInChI=1S/C18H28N2O3/c1-14(2)11-16(13-21)20-10-9-19(8-7-18(20)23)12-15-3-5-17(22)6-4-15/h3-6,14,16,21-22H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyPRQSBJCHNWNOPI-INIZCTEOSA-N
XLogP1.83
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one (CID 24761247) is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one is CC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O.
What is the InChIKey of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is PRQSBJCHNWNOPI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(2)11-16(13-21)20-10-9-19(8-7-18(20)23)12-15-3-5-17(22)6-4-15/h3-6,14,16,21-22H,7-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 320.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).