1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one

C18H22N2O3 — CID 110882982

IUPAC1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CC(O)COc2cccc3ccccc23)CCN1
InChIInChI=1S/C18H22N2O3/c21-15(12-20-10-8-18(22)19-9-11-20)13-23-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,15,21H,8-13H2,(H,19,22)
InChIKeyBMTZBFQYHLLHHS-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.40
Rot. Bonds5

About 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one

1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one (PubChem CID 110882982) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
PubChem CID110882982
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CC(O)COc2cccc3ccccc23)CCN1
InChIInChI=1S/C18H22N2O3/c21-15(12-20-10-8-18(22)19-9-11-20)13-23-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,15,21H,8-13H2,(H,19,22)
InChIKeyBMTZBFQYHLLHHS-UHFFFAOYSA-N
XLogP1.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715
1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
CID 75520457
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
2-(2-hydroxy-3-naphthalen-1-yloxypropyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 166320728
1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
CID 56704005
4-[2-hydroxy-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)naphthalen-2-yl]oxypropyl]piperazin-2-one
CID 176505450

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one (CID 110882982) is 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one is O=C1CCN(CC(O)COc2cccc3ccccc23)CCN1.
What is the InChIKey of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one?
The InChIKey is BMTZBFQYHLLHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-15(12-20-10-8-18(22)19-9-11-20)13-23-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,15,21H,8-13H2,(H,19,22).
What are the key properties of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one?
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one has a molecular weight of 314.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110882982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).