1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one

C18H21FN2OS — CID 70756746

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2OS/c19-15-4-6-16(7-5-15)20-10-2-11-21(13-12-20)18(22)9-8-17-3-1-14-23-17/h1,3-7,14H,2,8-13H2
InChIKeyGVVXQEJXKUEXPW-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.56
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 70756746) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID70756746
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2OS/c19-15-4-6-16(7-5-15)20-10-2-11-21(13-12-20)18(22)9-8-17-3-1-14-23-17/h1,3-7,14H,2,8-13H2
InChIKeyGVVXQEJXKUEXPW-UHFFFAOYSA-N
XLogP3.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 4292802
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110799345
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 86877940
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967237
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257831
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110643422

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (CID 70756746) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is GVVXQEJXKUEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c19-15-4-6-16(7-5-15)20-10-2-11-21(13-12-20)18(22)9-8-17-3-1-14-23-17/h1,3-7,14H,2,8-13H2.
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 332.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 70756746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).