4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile

C20H13BrFN3O2 — CID 91585169

IUPAC4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2ccc(F)c(Br)c2)C1C#N
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/h2-8,12,16,24H,1H3/b24-19-
InChIKeyIPZOZTPQKQTHGX-CLCOLTQESA-N
MW426.25 g/mol
LogP4.08
Rot. Bonds1

About 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile

4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 91585169) has the molecular formula C20H13BrFN3O2 and a molecular weight of 426.25 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID91585169
Molecular FormulaC20H13BrFN3O2
Molecular Weight426.25 g/mol
Exact Mass425.02
IUPAC Name4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2ccc(F)c(Br)c2)C1C#N
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/h2-8,12,16,24H,1H3/b24-19-
InChIKeyIPZOZTPQKQTHGX-CLCOLTQESA-N
XLogP4.08
TPSA78.87 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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[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-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-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853533
2-amino-4-(3,5-dibromophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853669
2-amino-4-(4-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920272
4-(4-fluorophenyl)-2-imino-5-oxo-4,6-dihydro-3H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 145922793
4-(3-fluorophenyl)-2-imino-5-oxo-4,6-dihydro-3H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 145922794
2-imino-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-3H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 145922797
4-(3-Fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 90801334
2-amino-4-(4-bromophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4919922
(4S)-2-amino-4-(3-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 1507138
(4R)-2-amino-4-(3-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 1507139

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile (CID 91585169) is 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile is [H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2ccc(F)c(Br)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is IPZOZTPQKQTHGX-CLCOLTQESA-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/h2-8,12,16,24H,1H3/b24-19-.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 426.25 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 91585169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).