1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one

C22H25FN2O3S — CID 78898732

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-16(29-18-10-8-17(28-2)9-11-18)21(26)24-12-5-13-25(15-14-24)22(27)19-6-3-4-7-20(19)23/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyAYBOFWKLVGLIIJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one (PubChem CID 78898732) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
PubChem CID78898732
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-16(29-18-10-8-17(28-2)9-11-18)21(26)24-12-5-13-25(15-14-24)22(27)19-6-3-4-7-20(19)23/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyAYBOFWKLVGLIIJ-UHFFFAOYSA-N
XLogP3.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78849945
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55825746
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119282161
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
CID 78898430
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one (CID 78898732) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one is COc1ccc(SC(C)C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The InChIKey is AYBOFWKLVGLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-16(29-18-10-8-17(28-2)9-11-18)21(26)24-12-5-13-25(15-14-24)22(27)19-6-3-4-7-20(19)23/h3-4,6-11,16H,5,12-15H2,1-2H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one has a molecular weight of 416.52 g/mol, XLogP of 3.69, 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-(4-methoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 78898732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).