3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one

C19H16F3NO2S — CID 71901949

IUPAC3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2cc(F)ccc2F)C1=O
InChIInChI=1S/C19H16F3NO2S/c20-13-6-4-12(5-7-13)18(24)23-10-2-1-3-16(19(23)25)26-17-11-14(21)8-9-15(17)22/h4-9,11,16H,1-3,10H2
InChIKeyLALKSHJWFCJXHO-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.42
Rot. Bonds3

About 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one

3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 71901949) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID71901949
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC Name3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2cc(F)ccc2F)C1=O
InChIInChI=1S/C19H16F3NO2S/c20-13-6-4-12(5-7-13)18(24)23-10-2-1-3-16(19(23)25)26-17-11-14(21)8-9-15(17)22/h4-9,11,16H,1-3,10H2
InChIKeyLALKSHJWFCJXHO-UHFFFAOYSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 135928312
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578071
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 4786202
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31277464

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one (CID 71901949) is 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one is O=C(c1ccc(F)cc1)N1CCCCC(Sc2cc(F)ccc2F)C1=O.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is LALKSHJWFCJXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c20-13-6-4-12(5-7-13)18(24)23-10-2-1-3-16(19(23)25)26-17-11-14(21)8-9-15(17)22/h4-9,11,16H,1-3,10H2.
What are the key properties of 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 379.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 71901949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).