[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate

C21H23FN2O3 — CID 9198592

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H23FN2O3/c22-17-7-5-6-16(14-17)21(26)27-15-20(25)23-18-8-10-19(11-9-18)24-12-3-1-2-4-13-24/h5-11,14H,1-4,12-13,15H2,(H,23,25)
InChIKeyOSKKEYJJNIAGFA-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.00
Rot. Bonds5

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 9198592) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID9198592
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H23FN2O3/c22-17-7-5-6-16(14-17)21(26)27-15-20(25)23-18-8-10-19(11-9-18)24-12-3-1-2-4-13-24/h5-11,14H,1-4,12-13,15H2,(H,23,25)
InChIKeyOSKKEYJJNIAGFA-UHFFFAOYSA-N
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
2-(3-fluorophenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 16552460
[2-oxo-2-(4-phenylanilino)ethyl] 3-fluorobenzoate
CID 8611982
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate (CID 9198592) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate is O=C(COC(=O)c1cccc(F)c1)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is OSKKEYJJNIAGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-17-7-5-6-16(14-17)21(26)27-15-20(25)23-18-8-10-19(11-9-18)24-12-3-1-2-4-13-24/h5-11,14H,1-4,12-13,15H2,(H,23,25).
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 370.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 9198592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).