4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one

C12H16N2O2 — CID 115100485

IUPAC4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCNCCN1Cc1cccc(O)c1
InChIInChI=1S/C12H16N2O2/c15-11-3-1-2-10(8-11)9-14-7-6-13-5-4-12(14)16/h1-3,8,13,15H,4-7,9H2
InChIKeyRMQOIYLTKQIDKB-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.71
Rot. Bonds2

About 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one

4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 115100485) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID115100485
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCNCCN1Cc1cccc(O)c1
InChIInChI=1S/C12H16N2O2/c15-11-3-1-2-10(8-11)9-14-7-6-13-5-4-12(14)16/h1-3,8,13,15H,4-7,9H2
InChIKeyRMQOIYLTKQIDKB-UHFFFAOYSA-N
XLogP0.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one (CID 115100485) is 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one is O=C1CCNCCN1Cc1cccc(O)c1.
What is the InChIKey of 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is RMQOIYLTKQIDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-11-3-1-2-10(8-11)9-14-7-6-13-5-4-12(14)16/h1-3,8,13,15H,4-7,9H2.
What are the key properties of 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 220.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 115100485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).