6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

C28H24BrFN4O — CID 126287010

About 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126287010) has the molecular formula C28H24BrFN4O and a molecular weight of 531.43 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126287010
• Molecular Formula: C28H24BrFN4O
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.11
• IUPAC Name: 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2F)c2ccccc12
• InChI: InChI=1S/C28H24BrFN4O/c1-28(2,3)27-32-24-13-12-20(29)14-22(24)26(35)34(27)31-15-19-17-33(25-11-7-5-9-21(19)25)16-18-8-4-6-10-23(18)30/h4-15,17H,16H2,1-3H3
• InChIKey: LEKWFBGNNMNGSL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	6.48
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-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126287010) is 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2F)c2ccccc12.

What is the InChIKey of 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is LEKWFBGNNMNGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN4O/c1-28(2,3)27-32-24-13-12-20(29)14-22(24)26(35)34(27)31-15-19-17-33(25-11-7-5-9-21(19)25)16-18-8-4-6-10-23(18)30/h4-15,17H,16H2,1-3H3.

What are the key properties of 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 531.43 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126287010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).