[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C24H24FNO6 — CID 16619580

IUPAC[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C24H24FNO6/c1-30-19-12-8-16(21(15-19)31-2)9-13-22(27)32-20-5-3-4-14-26(24(20)29)23(28)17-6-10-18(25)11-7-17/h6-13,15,20H,3-5,14H2,1-2H3/b13-9+
InChIKeyFAHBOOVFSLWHFV-UKTHLTGXSA-N
MW441.46 g/mol
LogP3.62
Rot. Bonds6

About [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 16619580) has the molecular formula C24H24FNO6 and a molecular weight of 441.46 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID16619580
Molecular FormulaC24H24FNO6
Molecular Weight441.46 g/mol
Exact Mass441.16
IUPAC Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C24H24FNO6/c1-30-19-12-8-16(21(15-19)31-2)9-13-22(27)32-20-5-3-4-14-26(24(20)29)23(28)17-6-10-18(25)11-7-17/h6-13,15,20H,3-5,14H2,1-2H3/b13-9+
InChIKeyFAHBOOVFSLWHFV-UKTHLTGXSA-N
XLogP3.62
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
CID 92511577
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 42915262
[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
CID 39903568
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
CID 7777433
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286715
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 46906356
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604509
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 16619580) is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c(OC)c1.
What is the InChIKey of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FAHBOOVFSLWHFV-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H24FNO6/c1-30-19-12-8-16(21(15-19)31-2)9-13-22(27)32-20-5-3-4-14-26(24(20)29)23(28)17-6-10-18(25)11-7-17/h6-13,15,20H,3-5,14H2,1-2H3/b13-9+.
What are the key properties of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 441.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16619580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).