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

C22H25FN2O4 — CID 78898605

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESO=C(COCCOc1ccccc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H25FN2O4/c23-20-10-5-4-9-19(20)22(27)25-12-6-11-24(13-14-25)21(26)17-28-15-16-29-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2
InChIKeyFECGPYBTQDANAK-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.60
Rot. Bonds7

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

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone (PubChem CID 78898605) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
PubChem CID78898605
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESO=C(COCCOc1ccccc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H25FN2O4/c23-20-10-5-4-9-19(20)22(27)25-12-6-11-24(13-14-25)21(26)17-28-15-16-29-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2
InChIKeyFECGPYBTQDANAK-UHFFFAOYSA-N
XLogP2.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55916804
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-cyclopentyloxy-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78898693
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 108547755

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone (CID 78898605) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone is O=C(COCCOc1ccccc1)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone?
The InChIKey is FECGPYBTQDANAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c23-20-10-5-4-9-19(20)22(27)25-12-6-11-24(13-14-25)21(26)17-28-15-16-29-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone has a molecular weight of 400.45 g/mol, XLogP of 2.60, 7 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-phenoxyethoxy)ethanone is sourced from PubChem (CID 78898605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).