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

C22H19FN2O6 — CID 16596086

IUPAC[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OC1CCCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H19FN2O6/c23-17-11-8-16(9-12-17)21(27)24-14-4-3-7-19(22(24)28)31-20(26)13-10-15-5-1-2-6-18(15)25(29)30/h1-2,5-6,8-13,19H,3-4,7,14H2/b13-10+
InChIKeyMAFDZTQOAQOWNN-JLHYYAGUSA-N
MW426.40 g/mol
LogP3.51
Rot. Bonds5

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

[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 16596086) has the molecular formula C22H19FN2O6 and a molecular weight of 426.40 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID16596086
Molecular FormulaC22H19FN2O6
Molecular Weight426.40 g/mol
Exact Mass426.12
IUPAC Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OC1CCCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H19FN2O6/c23-17-11-8-16(9-12-17)21(27)24-14-4-3-7-19(22(24)28)31-20(26)13-10-15-5-1-2-6-18(15)25(29)30/h1-2,5-6,8-13,19H,3-4,7,14H2/b13-10+
InChIKeyMAFDZTQOAQOWNN-JLHYYAGUSA-N
XLogP3.51
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 16619580
[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
CID 92511577
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate
CID 16578102
[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
CID 39903568
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2-nitrophenyl)prop-2-enoate
CID 4291252
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 42915280
3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 60525795
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 16596086) is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1[N+](=O)[O-])OC1CCCCN(C(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is MAFDZTQOAQOWNN-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H19FN2O6/c23-17-11-8-16(9-12-17)21(27)24-14-4-3-7-19(22(24)28)31-20(26)13-10-15-5-1-2-6-18(15)25(29)30/h1-2,5-6,8-13,19H,3-4,7,14H2/b13-10+.
What are the key properties of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 426.40 g/mol, XLogP of 3.51, 5 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-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 16596086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).