2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C33H31BrFN3O2 — CID 4246140

About 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4246140) has the molecular formula C33H31BrFN3O2 and a molecular weight of 600.53 g/mol. Its IUPAC name is 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4246140
• Molecular Formula: C33H31BrFN3O2
• Molecular Weight: 600.53 g/mol
• Exact Mass: 599.16
• IUPAC Name: 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H31BrFN3O2/c1-19-12-21(18-40-25-10-8-23(35)9-11-25)20(2)26(13-19)30-27(17-36)32(37)38(24-7-5-6-22(34)14-24)28-15-33(3,4)16-29(39)31(28)30/h5-14,30H,15-16,18,37H2,1-4H3
• InChIKey: NEVVSZLABZRWLT-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.53
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4246140) is 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is NEVVSZLABZRWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrFN3O2/c1-19-12-21(18-40-25-10-8-23(35)9-11-25)20(2)26(13-19)30-27(17-36)32(37)38(24-7-5-6-22(34)14-24)28-15-33(3,4)16-29(39)31(28)30/h5-14,30H,15-16,18,37H2,1-4H3.

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

2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 600.53 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-bromophenyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4246140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).