9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile

C20H15BrN4O3 — CID 16735248

IUPAC9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2nccnc32)cc(Br)c1OC
InChIInChI=1S/C20H15BrN4O3/c1-26-15-8-10(7-13(21)19(15)27-2)16-11-3-4-14-17(25-6-5-24-14)18(11)28-20(23)12(16)9-22/h3-8,16H,23H2,1-2H3
InChIKeyYJUPNGJPSCTMCZ-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.63
Rot. Bonds3

About 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile

9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile (PubChem CID 16735248) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile.

Molecular Properties

Compound Name9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile
PubChem CID16735248
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2nccnc32)cc(Br)c1OC
InChIInChI=1S/C20H15BrN4O3/c1-26-15-8-10(7-13(21)19(15)27-2)16-11-3-4-14-17(25-6-5-24-14)18(11)28-20(23)12(16)9-22/h3-8,16H,23H2,1-2H3
InChIKeyYJUPNGJPSCTMCZ-UHFFFAOYSA-N
XLogP3.63
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile 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 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile?
The IUPAC name of 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile (CID 16735248) is 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile.
What is the SMILES notation for 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile?
The canonical SMILES for 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2nccnc32)cc(Br)c1OC.
What is the InChIKey of 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile?
The InChIKey is YJUPNGJPSCTMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c1-26-15-8-10(7-13(21)19(15)27-2)16-11-3-4-14-17(25-6-5-24-14)18(11)28-20(23)12(16)9-22/h3-8,16H,23H2,1-2H3.
What are the key properties of 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile?
9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile has a molecular weight of 439.27 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-(3-bromo-4,5-dimethoxyphenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile is sourced from PubChem (CID 16735248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).