N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide

C21H22BrN3O2 — CID 1042797

IUPACN-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide
SMILESO=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1cccc(Br)c1
InChIInChI=1S/C21H22BrN3O2/c22-18-9-5-8-17(14-18)20(26)24-19(13-16-7-6-10-23-15-16)21(27)25-11-3-1-2-4-12-25/h5-10,13-15H,1-4,11-12H2,(H,24,26)/b19-13+
InChIKeyTZMFBTKUNYWRFW-CPNJWEJPSA-N
MW428.33 g/mol
LogP4.02
Rot. Bonds4

About N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide

N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide (PubChem CID 1042797) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide
PubChem CID1042797
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC NameN-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide
SMILESO=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1cccc(Br)c1
InChIInChI=1S/C21H22BrN3O2/c22-18-9-5-8-17(14-18)20(26)24-19(13-16-7-6-10-23-15-16)21(27)25-11-3-1-2-4-12-25/h5-10,13-15H,1-4,11-12H2,(H,24,26)/b19-13+
InChIKeyTZMFBTKUNYWRFW-CPNJWEJPSA-N
XLogP4.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide?
The IUPAC name of N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide (CID 1042797) is N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide.
What is the SMILES notation for N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide?
The canonical SMILES for N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide is O=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1cccc(Br)c1.
What is the InChIKey of N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide?
The InChIKey is TZMFBTKUNYWRFW-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c22-18-9-5-8-17(14-18)20(26)24-19(13-16-7-6-10-23-15-16)21(27)25-11-3-1-2-4-12-25/h5-10,13-15H,1-4,11-12H2,(H,24,26)/b19-13+.
What are the key properties of N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide?
N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide has a molecular weight of 428.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3-bromobenzamide is sourced from PubChem (CID 1042797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).