(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

C23H21BrFN3O — CID 50865321

About (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (PubChem CID 50865321) has the molecular formula C23H21BrFN3O and a molecular weight of 454.34 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
• PubChem CID: 50865321
• Molecular Formula: C23H21BrFN3O
• Molecular Weight: 454.34 g/mol
• Exact Mass: 453.09
• IUPAC Name: (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(F)c(/C=C(\C#N)C(=O)Nc3cccc(Br)c3)cc21
• InChI: InChI=1S/C23H21BrFN3O/c1-14-12-23(2,3)28(4)21-11-20(25)15(9-19(14)21)8-16(13-26)22(29)27-18-7-5-6-17(24)10-18/h5-12H,1-4H3,(H,27,29)/b16-8+
• InChIKey: YEBMOTLXAWQBCM-LZYBPNLTSA-N
• XLogP: 5.77
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.34
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (CID 50865321) is (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is CC1=CC(C)(C)N(C)c2cc(F)c(/C=C(\C#N)C(=O)Nc3cccc(Br)c3)cc21.

What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The InChIKey is YEBMOTLXAWQBCM-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H21BrFN3O/c1-14-12-23(2,3)28(4)21-11-20(25)15(9-19(14)21)8-16(13-26)22(29)27-18-7-5-6-17(24)10-18/h5-12H,1-4H3,(H,27,29)/b16-8+.

What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide has a molecular weight of 454.34 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50865321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).