6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one

C27H19BrFN3O2 — CID 126307007

About 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126307007) has the molecular formula C27H19BrFN3O2 and a molecular weight of 516.37 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126307007
• Molecular Formula: C27H19BrFN3O2
• Molecular Weight: 516.37 g/mol
• Exact Mass: 515.06
• IUPAC Name: 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12
• InChI: InChI=1S/C27H19BrFN3O2/c1-17-31-25-12-9-20(28)14-23(25)27(33)32(17)30-15-24-22-5-3-2-4-19(22)8-13-26(24)34-16-18-6-10-21(29)11-7-18/h2-15H,16H2,1H3
• InChIKey: APTSRZKAUXDKGQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	6.22
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-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one (CID 126307007) is 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12.

What is the InChIKey of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is APTSRZKAUXDKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrFN3O2/c1-17-31-25-12-9-20(28)14-23(25)27(33)32(17)30-15-24-22-5-3-2-4-19(22)8-13-26(24)34-16-18-6-10-21(29)11-7-18/h2-15H,16H2,1H3.

What are the key properties of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one?

6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 516.37 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126307007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).