6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

C24H19BrFN3O3 — CID 126284635

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

6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126284635) has the molecular formula C24H19BrFN3O3 and a molecular weight of 496.34 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126284635
• Molecular Formula: C24H19BrFN3O3
• Molecular Weight: 496.34 g/mol
• Exact Mass: 495.06
• IUPAC Name: 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C24H19BrFN3O3/c1-15-28-21-9-8-18(25)12-19(21)24(30)29(15)27-13-16-7-10-22(23(11-16)31-2)32-14-17-5-3-4-6-20(17)26/h3-13H,14H2,1-2H3
• InChIKey: FDJNJHUKSMHJMM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.34
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126284635) is 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1F.

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

The InChIKey is FDJNJHUKSMHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN3O3/c1-15-28-21-9-8-18(25)12-19(21)24(30)29(15)27-13-16-7-10-22(23(11-16)31-2)32-14-17-5-3-4-6-20(17)26/h3-13H,14H2,1-2H3.

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

6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 496.34 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126284635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).