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

C18H20FN3O3S — CID 122540090

IUPAC4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2nccs2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C18H20FN3O3S/c1-13(23)21-8-16(25-12-14-3-2-4-15(19)7-14)9-22(18(24)11-21)10-17-20-5-6-26-17/h2-7,16H,8-12H2,1H3
InChIKeyUHDCRLIQTKHCRS-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.06
Rot. Bonds5

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

4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 122540090) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID122540090
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
SMILESCC(=O)N1CC(=O)N(Cc2nccs2)CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C18H20FN3O3S/c1-13(23)21-8-16(25-12-14-3-2-4-15(19)7-14)9-22(18(24)11-21)10-17-20-5-6-26-17/h2-7,16H,8-12H2,1H3
InChIKeyUHDCRLIQTKHCRS-UHFFFAOYSA-N
XLogP2.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
CID 122540039
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 122540062
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
6-[(3-fluorophenyl)methoxy]-3-oxo-4-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 122540064
(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
(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
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
(6R)-6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26233712
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 45159208

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one (CID 122540090) is 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one is CC(=O)N1CC(=O)N(Cc2nccs2)CC(OCc2cccc(F)c2)C1.
What is the InChIKey of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is UHDCRLIQTKHCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-13(23)21-8-16(25-12-14-3-2-4-15(19)7-14)9-22(18(24)11-21)10-17-20-5-6-26-17/h2-7,16H,8-12H2,1H3.
What are the key properties of 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one?
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 377.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 122540090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).