N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide

C20H18BrN3O3 — CID 11526737

IUPACN-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(Br)ccc1N1CCNCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H18BrN3O3/c21-14-5-6-17(24-9-7-22-8-10-24)16(12-14)23-19(25)15-11-13-3-1-2-4-18(13)27-20(15)26/h1-6,11-12,22H,7-10H2,(H,23,25)
InChIKeyAYWFSFQSZQWRBS-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.22
Rot. Bonds3

About N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide

N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 11526737) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide
PubChem CID11526737
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC NameN-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(Br)ccc1N1CCNCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H18BrN3O3/c21-14-5-6-17(24-9-7-22-8-10-24)16(12-14)23-19(25)15-11-13-3-1-2-4-18(13)27-20(15)26/h1-6,11-12,22H,7-10H2,(H,23,25)
InChIKeyAYWFSFQSZQWRBS-UHFFFAOYSA-N
XLogP3.22
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide (CID 11526737) is N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide is O=C(Nc1cc(Br)ccc1N1CCNCC1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is AYWFSFQSZQWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c21-14-5-6-17(24-9-7-22-8-10-24)16(12-14)23-19(25)15-11-13-3-1-2-4-18(13)27-20(15)26/h1-6,11-12,22H,7-10H2,(H,23,25).
What are the key properties of N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide?
N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 428.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-piperazin-1-ylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 11526737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).