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

C26H23BrFN3O2 — CID 126326705

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126326705) has the molecular formula C26H23BrFN3O2 and a molecular weight of 508.39 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326705
• Molecular Formula: C26H23BrFN3O2
• Molecular Weight: 508.39 g/mol
• Exact Mass: 507.10
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(F)c1
• InChI: InChI=1S/C26H23BrFN3O2/c1-3-17(2)25-30-23-12-11-20(27)14-22(23)26(32)31(25)29-15-19-8-4-5-10-24(19)33-16-18-7-6-9-21(28)13-18/h4-15,17H,3,16H2,1-2H3/t17-/m0/s1
• InChIKey: BMKVMAHTLQYQNB-KRWDZBQOSA-N
• XLogP: 6.27
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	6.27
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-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126326705) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(F)c1.

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

The InChIKey is BMKVMAHTLQYQNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23BrFN3O2/c1-3-17(2)25-30-23-12-11-20(27)14-22(23)26(32)31(25)29-15-19-8-4-5-10-24(19)33-16-18-7-6-9-21(28)13-18/h4-15,17H,3,16H2,1-2H3/t17-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 508.39 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).