1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone

C17H23FN2O2S — CID 78898738

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H23FN2O2S/c1-2-12-23-13-16(21)19-8-5-9-20(11-10-19)17(22)14-6-3-4-7-15(14)18/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyMNKIMJGHVHMPRQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone (PubChem CID 78898738) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
PubChem CID78898738
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H23FN2O2S/c1-2-12-23-13-16(21)19-8-5-9-20(11-10-19)17(22)14-6-3-4-7-15(14)18/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyMNKIMJGHVHMPRQ-UHFFFAOYSA-N
XLogP2.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 78898612
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 78850093
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-naphthalen-1-ylethanone
CID 78849758
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone (CID 78898738) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone is CCCSCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone?
The InChIKey is MNKIMJGHVHMPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-2-12-23-13-16(21)19-8-5-9-20(11-10-19)17(22)14-6-3-4-7-15(14)18/h3-4,6-7H,2,5,8-13H2,1H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone has a molecular weight of 338.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone is sourced from PubChem (CID 78898738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).