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

C20H13BrFN3O2 — CID 28611352

IUPAC(4S)-2-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)[C@@H]2c1ccc(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/t16-/m0/s1
InChIKeyZFYAWIISEUTQSB-INIZCTEOSA-N
MW426.25 g/mol
LogP3.66
Rot. Bonds1

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

(4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 28611352) has the molecular formula C20H13BrFN3O2 and a molecular weight of 426.25 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID28611352
Molecular FormulaC20H13BrFN3O2
Molecular Weight426.25 g/mol
Exact Mass425.02
IUPAC Name(4S)-2-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)[C@@H]2c1ccc(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/t16-/m0/s1
InChIKeyZFYAWIISEUTQSB-INIZCTEOSA-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

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

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

Launch Full Analysis

Related Compounds

2-amino-4-(3-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4919815
2-amino-6-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920235
2-amino-4-(3-bromophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 20421684
2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655081
2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853533
2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853534
2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853535
2-amino-4-(3,5-dibromophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853669
2-amino-4-(3,4-difluorophenyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 2844701
2-amino-5-oxo-4-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 3669301
2-amino-4-(4-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920272
2-amino-4-[4-(dimethylamino)phenyl]-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 145992330

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (CID 28611352) is (4S)-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 (4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for (4S)-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)[C@@H]2c1ccc(F)c(Br)c1.
What is the InChIKey of (4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is ZFYAWIISEUTQSB-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
(4S)-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 (4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 28611352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).