4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one

C22H25FN2O3 — CID 122540039

IUPAC4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2cccc(C)c2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C22H25FN2O3/c1-16-5-3-6-18(9-16)11-25-13-21(12-24(17(2)26)14-22(25)27)28-15-19-7-4-8-20(23)10-19/h3-10,21H,11-15H2,1-2H3
InChIKeyMZJKUQRVUAESGZ-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.91
Rot. Bonds5

About 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one

4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 122540039) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
PubChem CID122540039
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2cccc(C)c2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C22H25FN2O3/c1-16-5-3-6-18(9-16)11-25-13-21(12-24(17(2)26)14-22(25)27)28-15-19-7-4-8-20(23)10-19/h3-10,21H,11-15H2,1-2H3
InChIKeyMZJKUQRVUAESGZ-UHFFFAOYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 122540062
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
CID 122540090
(6R)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234568
(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234567
6-[(3-fluorophenyl)methoxy]-3-oxo-4-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 122540064
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 45159208
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
(6R)-6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26233712
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26147209
6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45165286

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one (CID 122540039) is 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one is CC(=O)N1CC(=O)N(Cc2cccc(C)c2)CC(OCc2cccc(F)c2)C1.
What is the InChIKey of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is MZJKUQRVUAESGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-16-5-3-6-18(9-16)11-25-13-21(12-24(17(2)26)14-22(25)27)28-15-19-7-4-8-20(23)10-19/h3-10,21H,11-15H2,1-2H3.
What are the key properties of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one?
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 384.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 122540039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).