2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile

C20H13BrFN3O2 — CID 24853533

IUPAC2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(F)c(Br)c1
InChIInChI=1S/C20H13BrFN3O2/c1-25-15-5-3-2-4-11(15)18-17(20(25)26)16(12(9-23)19(24)27-18)10-6-7-14(22)13(21)8-10/h2-8,16H,24H2,1H3
InChIKeyZFYAWIISEUTQSB-UHFFFAOYSA-N
MW426.25 g/mol
LogP3.66
Rot. Bonds1

About 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile

2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 24853533) has the molecular formula C20H13BrFN3O2 and a molecular weight of 426.25 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID24853533
Molecular FormulaC20H13BrFN3O2
Molecular Weight426.25 g/mol
Exact Mass425.02
IUPAC Name2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(F)c(Br)c1
InChIInChI=1S/C20H13BrFN3O2/c1-25-15-5-3-2-4-11(15)18-17(20(25)26)16(12(9-23)19(24)27-18)10-6-7-14(22)13(21)8-10/h2-8,16H,24H2,1H3
InChIKeyZFYAWIISEUTQSB-UHFFFAOYSA-N
XLogP3.66
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (CID 24853533) is 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(F)c(Br)c1.
What is the InChIKey of 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is ZFYAWIISEUTQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3O2/c1-25-15-5-3-2-4-11(15)18-17(20(25)26)16(12(9-23)19(24)27-18)10-6-7-14(22)13(21)8-10/h2-8,16H,24H2,1H3.
What are the key properties of 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 426.25 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 24853533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).