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

C24H22BrN3O — CID 3943034

IUPAC2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccccc1
InChIInChI=1S/C24H22BrN3O/c1-24(2)12-19-22(20(29)13-24)21(15-6-4-3-5-7-15)18(14-26)23(27)28(19)17-10-8-16(25)9-11-17/h3-11,21H,12-13,27H2,1-2H3
InChIKeyMDZSXDZQFPSYKV-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.39
Rot. Bonds2

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

2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3943034) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3943034
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccccc1
InChIInChI=1S/C24H22BrN3O/c1-24(2)12-19-22(20(29)13-24)21(15-6-4-3-5-7-15)18(14-26)23(27)28(19)17-10-8-16(25)9-11-17/h3-11,21H,12-13,27H2,1-2H3
InChIKeyMDZSXDZQFPSYKV-UHFFFAOYSA-N
XLogP5.39
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.39
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)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3943034) is 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccccc1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is MDZSXDZQFPSYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O/c1-24(2)12-19-22(20(29)13-24)21(15-6-4-3-5-7-15)18(14-26)23(27)28(19)17-10-8-16(25)9-11-17/h3-11,21H,12-13,27H2,1-2H3.
What are the key properties of 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 448.36 g/mol, XLogP of 5.39, 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)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3943034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).