2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H16Br2FN3O — CID 4569570

IUPAC2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2FN3O/c23-13-6-4-12(5-7-13)20-15(11-26)22(27)28(17-9-8-14(24)10-16(17)25)18-2-1-3-19(29)21(18)20/h4-10,20H,1-3,27H2
InChIKeyFYCZGPYDSJTVQW-UHFFFAOYSA-N
MW517.20 g/mol
LogP5.66
Rot. Bonds2

About 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4569570) has the molecular formula C22H16Br2FN3O and a molecular weight of 517.20 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4569570
Molecular FormulaC22H16Br2FN3O
Molecular Weight517.20 g/mol
Exact Mass514.96
IUPAC Name2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2FN3O/c23-13-6-4-12(5-7-13)20-15(11-26)22(27)28(17-9-8-14(24)10-16(17)25)18-2-1-3-19(29)21(18)20/h4-10,20H,1-3,27H2
InChIKeyFYCZGPYDSJTVQW-UHFFFAOYSA-N
XLogP5.66
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.20
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4569570) is 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FYCZGPYDSJTVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2FN3O/c23-13-6-4-12(5-7-13)20-15(11-26)22(27)28(17-9-8-14(24)10-16(17)25)18-2-1-3-19(29)21(18)20/h4-10,20H,1-3,27H2.
What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 517.20 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4569570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).