2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

C34H30BrFN4O4 — CID 126304694

About 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126304694) has the molecular formula C34H30BrFN4O4 and a molecular weight of 657.54 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126304694
• Molecular Formula: C34H30BrFN4O4
• Molecular Weight: 657.54 g/mol
• Exact Mass: 656.14
• IUPAC Name: 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2F)cc1C(C)C
• InChI: InChI=1S/C34H30BrFN4O4/c1-20(2)25-17-26(21(3)15-31(25)43-4)33-39-28-11-7-5-9-24(28)34(42)40(33)37-18-22-16-23(35)13-14-30(22)44-19-32(41)38-29-12-8-6-10-27(29)36/h5-18,20H,19H2,1-4H3,(H,38,41)
• InChIKey: ONBHUIIHUZCNHM-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.54
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126304694) is 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2F)cc1C(C)C.

What is the InChIKey of 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is ONBHUIIHUZCNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrFN4O4/c1-20(2)25-17-26(21(3)15-31(25)43-4)33-39-28-11-7-5-9-24(28)34(42)40(33)37-18-22-16-23(35)13-14-30(22)44-19-32(41)38-29-12-8-6-10-27(29)36/h5-18,20H,19H2,1-4H3,(H,38,41).

What are the key properties of 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 657.54 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126304694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).