4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one

C22H25FN2O3 — CID 26324569

IUPAC4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CC(=O)N1CCC(=O)N(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2O3/c1-17-4-2-3-5-18(17)16-22(27)24-11-10-21(26)25(13-12-24)14-15-28-20-8-6-19(23)7-9-20/h2-9H,10-16H2,1H3
InChIKeyASQJVJRZWKJEJT-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.82
Rot. Bonds6

About 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one

4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one (PubChem CID 26324569) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
PubChem CID26324569
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CC(=O)N1CCC(=O)N(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN2O3/c1-17-4-2-3-5-18(17)16-22(27)24-11-10-21(26)25(13-12-24)14-15-28-20-8-6-19(23)7-9-20/h2-9H,10-16H2,1H3
InChIKeyASQJVJRZWKJEJT-UHFFFAOYSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 56853387
4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one
CID 26397281
1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
CID 42348606
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
2-(2-fluorophenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 78788994
1-cyclopentyl-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
CID 42463040
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one
CID 72940136
2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78877474
1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 124944454

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one (CID 26324569) is 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one is Cc1ccccc1CC(=O)N1CCC(=O)N(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
The InChIKey is ASQJVJRZWKJEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-17-4-2-3-5-18(17)16-22(27)24-11-10-21(26)25(13-12-24)14-15-28-20-8-6-19(23)7-9-20/h2-9H,10-16H2,1H3.
What are the key properties of 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one has a molecular weight of 384.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26324569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).