(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one

C19H17FN4O3S — CID 135928312

IUPAC(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccc[nH]3)o2)C1=O
InChIInChI=1S/C19H17FN4O3S/c20-13-8-6-12(7-9-13)17(25)24-11-2-1-5-15(18(24)26)28-19-23-22-16(27-19)14-4-3-10-21-14/h3-4,6-10,15,21H,1-2,5,11H2/t15-/m1/s1
InChIKeyANNLEIQMMGOQEK-OAHLLOKOSA-N
MW400.44 g/mol
LogP3.52
Rot. Bonds4

About (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one

(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 135928312) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID135928312
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccc[nH]3)o2)C1=O
InChIInChI=1S/C19H17FN4O3S/c20-13-8-6-12(7-9-13)17(25)24-11-2-1-5-15(18(24)26)28-19-23-22-16(27-19)14-4-3-10-21-14/h3-4,6-10,15,21H,1-2,5,11H2/t15-/m1/s1
InChIKeyANNLEIQMMGOQEK-OAHLLOKOSA-N
XLogP3.52
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 24650046
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
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
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-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 92509533
(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 (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (CID 135928312) is (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccc[nH]3)o2)C1=O.
What is the InChIKey of (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is ANNLEIQMMGOQEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-13-8-6-12(7-9-13)17(25)24-11-2-1-5-15(18(24)26)28-19-23-22-16(27-19)14-4-3-10-21-14/h3-4,6-10,15,21H,1-2,5,11H2/t15-/m1/s1.
What are the key properties of (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 400.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 135928312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).