2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C15H21FN2O3 — CID 63308620

IUPAC2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21FN2O3/c16-13-3-1-4-14(11-13)21-12-15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12H2
InChIKeyVAJDLBWJRTWGPE-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.73
Rot. Bonds5

About 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 63308620) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID63308620
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21FN2O3/c16-13-3-1-4-14(11-13)21-12-15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12H2
InChIKeyVAJDLBWJRTWGPE-UHFFFAOYSA-N
XLogP0.73
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796896
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 63308669
N-cyclopropyl-2-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 51221111
2-(3-fluorophenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110818418
2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 133138823
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
2-(3-fluorophenoxy)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanone
CID 154838081
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 63308620) is 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(COc1cccc(F)c1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VAJDLBWJRTWGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c16-13-3-1-4-14(11-13)21-12-15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12H2.
What are the key properties of 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 296.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 63308620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).