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

C33H31BrFN3O2 — CID 4245984

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

2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4245984) has the molecular formula C33H31BrFN3O2 and a molecular weight of 600.53 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4245984
• Molecular Formula: C33H31BrFN3O2
• Molecular Weight: 600.53 g/mol
• Exact Mass: 599.16
• IUPAC Name: 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccccc2Br)c(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H31BrFN3O2/c1-19-12-21(18-40-29-11-6-5-10-26(29)34)20(2)24(13-19)30-25(17-36)32(37)38(23-9-7-8-22(35)14-23)27-15-33(3,4)16-28(39)31(27)30/h5-14,30H,15-16,18,37H2,1-4H3
• InChIKey: NNLMRYXURCSAPW-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-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4245984) is 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccccc2Br)c(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)c1.

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

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

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

2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-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-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4245984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).