(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one

C19H18FNO2S — CID 727706

IUPAC(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ccccc2)C1=O
InChIInChI=1S/C19H18FNO2S/c20-15-11-9-14(10-12-15)18(22)21-13-5-4-8-17(19(21)23)24-16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2/t17-/m0/s1
InChIKeyGCFQIFPBARLFHR-KRWDZBQOSA-N
MW343.42 g/mol
LogP4.14
Rot. Bonds3

About (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one

(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one (PubChem CID 727706) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one.

Molecular Properties

Compound Name(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
PubChem CID727706
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ccccc2)C1=O
InChIInChI=1S/C19H18FNO2S/c20-15-11-9-14(10-12-15)18(22)21-13-5-4-8-17(19(21)23)24-16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2/t17-/m0/s1
InChIKeyGCFQIFPBARLFHR-KRWDZBQOSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.14
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

3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one
CID 123301583
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31277464
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 135928312
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 4786202
(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one
CID 2091886
(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578071

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one?
The IUPAC name of (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one (CID 727706) is (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one.
What is the SMILES notation for (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one?
The canonical SMILES for (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one is O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one?
The InChIKey is GCFQIFPBARLFHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18FNO2S/c20-15-11-9-14(10-12-15)18(22)21-13-5-4-8-17(19(21)23)24-16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2/t17-/m0/s1.
What are the key properties of (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one?
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one has a molecular weight of 343.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one is sourced from PubChem (CID 727706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).