6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride

C13H19ClN2O3 — CID 122540096

IUPAC6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride
SMILESCOc1ccc(CN2CC(O)CNCC2=O)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-12-4-2-10(3-5-12)8-15-9-11(16)6-14-7-13(15)17;/h2-5,11,14,16H,6-9H2,1H3;1H
InChIKeyQJQSGABDMDDEIM-UHFFFAOYSA-N
MW286.76 g/mol
LogP0.41
Rot. Bonds3

About 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride

6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride (PubChem CID 122540096) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride
PubChem CID122540096
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride
SMILESCOc1ccc(CN2CC(O)CNCC2=O)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-12-4-2-10(3-5-12)8-15-9-11(16)6-14-7-13(15)17;/h2-5,11,14,16H,6-9H2,1H3;1H
InChIKeyQJQSGABDMDDEIM-UHFFFAOYSA-N
XLogP0.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613
5-(aminomethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 82023092
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
1-[(4-methoxyphenyl)methyl]-N-methyl-5-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119554715
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride?
The IUPAC name of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride (CID 122540096) is 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride.
What is the SMILES notation for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride?
The canonical SMILES for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride is COc1ccc(CN2CC(O)CNCC2=O)cc1.Cl.
What is the InChIKey of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride?
The InChIKey is QJQSGABDMDDEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-18-12-4-2-10(3-5-12)8-15-9-11(16)6-14-7-13(15)17;/h2-5,11,14,16H,6-9H2,1H3;1H.
What are the key properties of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride?
6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride is sourced from PubChem (CID 122540096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).