6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C23H18Br2FN3O2 — CID 126337813

About 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126337813) has the molecular formula C23H18Br2FN3O2 and a molecular weight of 547.22 g/mol. Its IUPAC name is 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126337813
• Molecular Formula: C23H18Br2FN3O2
• Molecular Weight: 547.22 g/mol
• Exact Mass: 544.97
• IUPAC Name: 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1
• InChI: InChI=1S/C23H18Br2FN3O2/c1-3-13(2)22-28-20-8-4-14(24)10-18(20)23(30)29(22)27-12-16-6-9-21(31-16)17-7-5-15(26)11-19(17)25/h4-13H,3H2,1-2H3/t13-/m0/s1
• InChIKey: HEEFXBUKAAXZLI-ZDUSSCGKSA-N
• XLogP: 6.72
• TPSA: 60.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.22
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126337813) is 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1.

What is the InChIKey of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The InChIKey is HEEFXBUKAAXZLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18Br2FN3O2/c1-3-13(2)22-28-20-8-4-14(24)10-18(20)23(30)29(22)27-12-16-6-9-21(31-16)17-7-5-15(26)11-19(17)25/h4-13H,3H2,1-2H3/t13-/m0/s1.

What are the key properties of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 547.22 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126337813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).