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

C33H29BrClF2N3O2 — CID 4171061

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

2-amino-1-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4171061) has the molecular formula C33H29BrClF2N3O2 and a molecular weight of 652.97 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-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-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4171061
• Molecular Formula: C33H29BrClF2N3O2
• Molecular Weight: 652.97 g/mol
• Exact Mass: 651.11
• IUPAC Name: 2-amino-1-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccc(F)cc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H29BrClF2N3O2/c1-17-9-19(16-42-29-8-6-21(36)12-24(29)35)18(2)22(10-17)30-23(15-38)32(39)40(26-7-5-20(34)11-25(26)37)27-13-33(3,4)14-28(41)31(27)30/h5-12,30H,13-14,16,39H2,1-4H3
• InChIKey: ZHLRGMCUSZEMKH-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.97
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-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-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4171061) is 2-amino-1-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-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-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-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-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccc(F)cc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is ZHLRGMCUSZEMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrClF2N3O2/c1-17-9-19(16-42-29-8-6-21(36)12-24(29)35)18(2)22(10-17)30-23(15-38)32(39)40(26-7-5-20(34)11-25(26)37)27-13-33(3,4)14-28(41)31(27)30/h5-12,30H,13-14,16,39H2,1-4H3.

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

2-amino-1-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 652.97 g/mol, XLogP of 8.52, 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-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4171061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).