1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one

C21H32ClN3O3 — CID 56704005

IUPAC1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cc(Cl)ccc2OCC(O)CN2CCCCCC2)CCN1
InChIInChI=1S/C21H32ClN3O3/c22-18-5-6-20(17(13-18)14-25-11-7-21(27)23-8-12-25)28-16-19(26)15-24-9-3-1-2-4-10-24/h5-6,13,19,26H,1-4,7-12,14-16H2,(H,23,27)
InChIKeyGLRVLMUZBWVCKZ-UHFFFAOYSA-N
MW409.96 g/mol
LogP2.28
Rot. Bonds7

About 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one

1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one (PubChem CID 56704005) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
PubChem CID56704005
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cc(Cl)ccc2OCC(O)CN2CCCCCC2)CCN1
InChIInChI=1S/C21H32ClN3O3/c22-18-5-6-20(17(13-18)14-25-11-7-21(27)23-8-12-25)28-16-19(26)15-24-9-3-1-2-4-10-24/h5-6,13,19,26H,1-4,7-12,14-16H2,(H,23,27)
InChIKeyGLRVLMUZBWVCKZ-UHFFFAOYSA-N
XLogP2.28
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97270084
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 97282607
4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456669
4-[[4-[(2R)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456679
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
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-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one (CID 56704005) is 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cc(Cl)ccc2OCC(O)CN2CCCCCC2)CCN1.
What is the InChIKey of 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is GLRVLMUZBWVCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3/c22-18-5-6-20(17(13-18)14-25-11-7-21(27)23-8-12-25)28-16-19(26)15-24-9-3-1-2-4-10-24/h5-6,13,19,26H,1-4,7-12,14-16H2,(H,23,27).
What are the key properties of 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one?
1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 409.96 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56704005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).