1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C17H23FN2O3 — CID 110796896

IUPAC1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)COc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O3/c1-13(2)17(22)20-8-4-7-19(9-10-20)16(21)12-23-15-6-3-5-14(18)11-15/h3,5-6,11,13H,4,7-10,12H2,1-2H3
InChIKeySGRRQYABZMQSQO-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.92
Rot. Bonds4

About 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110796896) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110796896
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)COc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O3/c1-13(2)17(22)20-8-4-7-19(9-10-20)16(21)12-23-15-6-3-5-14(18)11-15/h3,5-6,11,13H,4,7-10,12H2,1-2H3
InChIKeySGRRQYABZMQSQO-UHFFFAOYSA-N
XLogP1.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308620
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561
2-(3-fluorophenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110818418
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
CID 95723952
2-(3-fluorophenoxy)-1-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 131952345
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
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
2-(3-fluorophenoxy)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
CID 110665118

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110796896) is 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(C(=O)COc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is SGRRQYABZMQSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-13(2)17(22)20-8-4-7-19(9-10-20)16(21)12-23-15-6-3-5-14(18)11-15/h3,5-6,11,13H,4,7-10,12H2,1-2H3.
What are the key properties of 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 322.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110796896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).