1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one

C21H27BrFN3O2 — CID 55440994

IUPAC1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)ccc1F)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H27BrFN3O2/c22-18-6-7-19(23)17(15-18)5-8-20(27)26-13-11-24(12-14-26)16-21(28)25-9-3-1-2-4-10-25/h5-8,15H,1-4,9-14,16H2
InChIKeyNNUZPQAIIRUIFJ-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.15
Rot. Bonds4

About 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one (PubChem CID 55440994) has the molecular formula C21H27BrFN3O2 and a molecular weight of 452.37 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
PubChem CID55440994
Molecular FormulaC21H27BrFN3O2
Molecular Weight452.37 g/mol
Exact Mass451.13
IUPAC Name1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)ccc1F)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H27BrFN3O2/c22-18-6-7-19(23)17(15-18)5-8-20(27)26-13-11-24(12-14-26)16-21(28)25-9-3-1-2-4-10-25/h5-8,15H,1-4,9-14,16H2
InChIKeyNNUZPQAIIRUIFJ-UHFFFAOYSA-N
XLogP3.15
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 99150136
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543785
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399492
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one (CID 55440994) is 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1cc(Br)ccc1F)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The InChIKey is NNUZPQAIIRUIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFN3O2/c22-18-6-7-19(23)17(15-18)5-8-20(27)26-13-11-24(12-14-26)16-21(28)25-9-3-1-2-4-10-25/h5-8,15H,1-4,9-14,16H2.
What are the key properties of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one has a molecular weight of 452.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 55440994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).