1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone

C17H25FN2O3 — CID 95723952

IUPAC1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)COc2cccc(F)c2)CC1
InChIInChI=1S/C17H25FN2O3/c1-19(2)13-17(22)7-4-9-20(10-8-17)16(21)12-23-15-6-3-5-14(18)11-15/h3,5-6,11,22H,4,7-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyCANQJEQQNSZEBA-KRWDZBQOSA-N
MW324.40 g/mol
LogP1.51
Rot. Bonds5

About 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone

1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone (PubChem CID 95723952) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
PubChem CID95723952
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)COc2cccc(F)c2)CC1
InChIInChI=1S/C17H25FN2O3/c1-19(2)13-17(22)7-4-9-20(10-8-17)16(21)12-23-15-6-3-5-14(18)11-15/h3,5-6,11,22H,4,7-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyCANQJEQQNSZEBA-KRWDZBQOSA-N
XLogP1.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 132770532
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1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
CID 135092043
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 120817079
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561
2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308620
(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
CID 95723564
2-(3-fluorophenoxy)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97156389
2-(3-fluorophenoxy)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72939846
2-(3-fluorophenoxy)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 110156703
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928
2-(3-fluorophenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110818418

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone?
The IUPAC name of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone (CID 95723952) is 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone is CN(C)C[C@]1(O)CCCN(C(=O)COc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone?
The InChIKey is CANQJEQQNSZEBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-19(2)13-17(22)7-4-9-20(10-8-17)16(21)12-23-15-6-3-5-14(18)11-15/h3,5-6,11,22H,4,7-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone?
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone has a molecular weight of 324.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone is sourced from PubChem (CID 95723952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).