6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H23Br2ClFN3O2 — CID 126338446

About 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126338446) has the molecular formula C28H23Br2ClFN3O2 and a molecular weight of 647.77 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126338446
• Molecular Formula: C28H23Br2ClFN3O2
• Molecular Weight: 647.77 g/mol
• Exact Mass: 644.98
• IUPAC Name: 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C28H23Br2ClFN3O2/c29-20-10-11-25-22(13-20)28(36)35(27(34-25)17-6-2-1-3-7-17)33-15-19-12-21(31)14-23(30)26(19)37-16-18-8-4-5-9-24(18)32/h4-5,8-15,17H,1-3,6-7,16H2
• InChIKey: GPWPLSZJPWDDLB-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	8.22
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-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126338446) is 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is GPWPLSZJPWDDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2ClFN3O2/c29-20-10-11-25-22(13-20)28(36)35(27(34-25)17-6-2-1-3-7-17)33-15-19-12-21(31)14-23(30)26(19)37-16-18-8-4-5-9-24(18)32/h4-5,8-15,17H,1-3,6-7,16H2.

What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 647.77 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126338446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).