[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate

C21H17FN2O4 — CID 92511577

IUPAC[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H17FN2O4/c22-17-10-8-15(9-11-17)19(25)24-12-2-1-3-18(20(24)26)28-21(27)16-6-4-14(13-23)5-7-16/h4-11,18H,1-3,12H2/t18-/m1/s1
InChIKeyVQPUFZBZUZBCFG-GOSISDBHSA-N
MW380.38 g/mol
LogP3.08
Rot. Bonds3

About [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate

[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate (PubChem CID 92511577) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
PubChem CID92511577
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H17FN2O4/c22-17-10-8-15(9-11-17)19(25)24-12-2-1-3-18(20(24)26)28-21(27)16-6-4-14(13-23)5-7-16/h4-11,18H,1-3,12H2/t18-/m1/s1
InChIKeyVQPUFZBZUZBCFG-GOSISDBHSA-N
XLogP3.08
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
CID 39903568
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 42915262
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate
CID 16578102
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 42915280
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
4-(2-oxopiperidine-1-carbonyl)benzonitrile
CID 141391149
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16596086
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 16619580
cyclopentyl 4-fluorobenzoate
CID 579482
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
CID 7777433
4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile
CID 11886617

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate?
The IUPAC name of [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate (CID 92511577) is [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate.
What is the SMILES notation for [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate?
The canonical SMILES for [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate is N#Cc1ccc(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate?
The InChIKey is VQPUFZBZUZBCFG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17FN2O4/c22-17-10-8-15(9-11-17)19(25)24-12-2-1-3-18(20(24)26)28-21(27)16-6-4-14(13-23)5-7-16/h4-11,18H,1-3,12H2/t18-/m1/s1.
What are the key properties of [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate?
[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate has a molecular weight of 380.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate is sourced from PubChem (CID 92511577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).