2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C24H21BrFN3O — CID 4040084

IUPAC2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccc(F)cc1
InChIInChI=1S/C24H21BrFN3O/c1-24(2)11-19-22(20(30)12-24)21(14-3-7-16(26)8-4-14)18(13-27)23(28)29(19)17-9-5-15(25)6-10-17/h3-10,21H,11-12,28H2,1-2H3
InChIKeyDHSDIQVKFDJIBE-UHFFFAOYSA-N
MW466.35 g/mol
LogP5.53
Rot. Bonds2

About 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4040084) has the molecular formula C24H21BrFN3O and a molecular weight of 466.35 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4040084
Molecular FormulaC24H21BrFN3O
Molecular Weight466.35 g/mol
Exact Mass465.09
IUPAC Name2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccc(F)cc1
InChIInChI=1S/C24H21BrFN3O/c1-24(2)11-19-22(20(30)12-24)21(14-3-7-16(26)8-4-14)18(13-27)23(28)29(19)17-9-5-15(25)6-10-17/h3-10,21H,11-12,28H2,1-2H3
InChIKeyDHSDIQVKFDJIBE-UHFFFAOYSA-N
XLogP5.53
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4040084) is 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccc(F)cc1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is DHSDIQVKFDJIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN3O/c1-24(2)11-19-22(20(30)12-24)21(14-3-7-16(26)8-4-14)18(13-27)23(28)29(19)17-9-5-15(25)6-10-17/h3-10,21H,11-12,28H2,1-2H3.
What are the key properties of 2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 466.35 g/mol, XLogP of 5.53, 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-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4040084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).