[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate

C28H24FNO5 — CID 16578102

IUPAC[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C28H24FNO5/c1-18-9-11-19(12-10-18)25(31)22-6-2-3-7-23(22)28(34)35-24-8-4-5-17-30(27(24)33)26(32)20-13-15-21(29)16-14-20/h2-3,6-7,9-16,24H,4-5,8,17H2,1H3
InChIKeySXTUYCPXXQWUIB-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.74
Rot. Bonds5

About [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate

[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate (PubChem CID 16578102) has the molecular formula C28H24FNO5 and a molecular weight of 473.50 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate
PubChem CID16578102
Molecular FormulaC28H24FNO5
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C28H24FNO5/c1-18-9-11-19(12-10-18)25(31)22-6-2-3-7-23(22)28(34)35-24-8-4-5-17-30(27(24)33)26(32)20-13-15-21(29)16-14-20/h2-3,6-7,9-16,24H,4-5,8,17H2,1H3
InChIKeySXTUYCPXXQWUIB-UHFFFAOYSA-N
XLogP4.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.74
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

[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
CID 92511577
[(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-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 42915280
(2-oxooxolan-3-yl) 2-(4-methylbenzoyl)benzoate
CID 23961947
3-methyl-1-(4-methylbenzoyl)azepan-2-one
CID 155131408
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16596086
(4-methylphenyl)-[2-(2-methylpiperidine-1-carbonyl)phenyl]methanone
CID 112811380
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 16619580
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate (CID 16578102) is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is SXTUYCPXXQWUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO5/c1-18-9-11-19(12-10-18)25(31)22-6-2-3-7-23(22)28(34)35-24-8-4-5-17-30(27(24)33)26(32)20-13-15-21(29)16-14-20/h2-3,6-7,9-16,24H,4-5,8,17H2,1H3.
What are the key properties of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate?
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 473.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 16578102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).