2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

C17H23FN2O4 — CID 135093803

IUPAC2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOCC(=O)N1CCCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O4/c1-2-23-12-16(21)19-8-3-9-20(11-10-19)17(22)13-24-15-6-4-14(18)5-7-15/h4-7H,2-3,8-13H2,1H3
InChIKeyYCVZRKGOOMZMES-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.30
Rot. Bonds6

About 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 135093803) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID135093803
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOCC(=O)N1CCCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O4/c1-2-23-12-16(21)19-8-3-9-20(11-10-19)17(22)13-24-15-6-4-14(18)5-7-15/h4-7H,2-3,8-13H2,1H3
InChIKeyYCVZRKGOOMZMES-UHFFFAOYSA-N
XLogP1.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543721
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666265
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 135093803) is 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is CCOCC(=O)N1CCCN(C(=O)COc2ccc(F)cc2)CC1.
What is the InChIKey of 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YCVZRKGOOMZMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-2-23-12-16(21)19-8-3-9-20(11-10-19)17(22)13-24-15-6-4-14(18)5-7-15/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 338.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 135093803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).