1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone

C21H23FN2O4 — CID 78849865

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O4/c1-27-18-9-4-5-10-19(18)28-15-20(25)23-11-6-12-24(14-13-23)21(26)16-7-2-3-8-17(16)22/h2-5,7-10H,6,11-15H2,1H3
InChIKeyTXKBMHOHGNBQDE-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.59
Rot. Bonds5

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 78849865) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID78849865
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O4/c1-27-18-9-4-5-10-19(18)28-15-20(25)23-11-6-12-24(14-13-23)21(26)16-7-2-3-8-17(16)22/h2-5,7-10H,6,11-15H2,1H3
InChIKeyTXKBMHOHGNBQDE-UHFFFAOYSA-N
XLogP2.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547579
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
2-cyclopentyloxy-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78898693
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 78849865) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is TXKBMHOHGNBQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-27-18-9-4-5-10-19(18)28-15-20(25)23-11-6-12-24(14-13-23)21(26)16-7-2-3-8-17(16)22/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 386.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 78849865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).