2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C31H26BrClFN3O2 — CID 5158904

About 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5158904) has the molecular formula C31H26BrClFN3O2 and a molecular weight of 606.92 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5158904
• Molecular Formula: C31H26BrClFN3O2
• Molecular Weight: 606.92 g/mol
• Exact Mass: 605.09
• IUPAC Name: 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccc(F)cc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C31H26BrClFN3O2/c1-17-12-19(16-39-28-11-8-21(34)14-25(28)33)18(2)23(13-17)29-24(15-35)31(36)37(22-9-6-20(32)7-10-22)26-4-3-5-27(38)30(26)29/h6-14,29H,3-5,16,36H2,1-2H3
• InChIKey: XXLVMIVKLDISNP-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.92
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5158904) is 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(COc2ccc(F)cc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)c1.

What is the InChIKey of 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is XXLVMIVKLDISNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrClFN3O2/c1-17-12-19(16-39-28-11-8-21(34)14-25(28)33)18(2)23(13-17)29-24(15-35)31(36)37(22-9-6-20(32)7-10-22)26-4-3-5-27(38)30(26)29/h6-14,29H,3-5,16,36H2,1-2H3.

What are the key properties of 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 606.92 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5158904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).