2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C29H26BrFN4O3 — CID 126336935

About 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126336935) has the molecular formula C29H26BrFN4O3 and a molecular weight of 577.45 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126336935
• Molecular Formula: C29H26BrFN4O3
• Molecular Weight: 577.45 g/mol
• Exact Mass: 576.12
• IUPAC Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C29H26BrFN4O3/c30-21-13-14-25-24(15-21)29(37)35(28(34-25)19-7-2-1-3-8-19)32-17-20-9-4-5-12-26(20)38-18-27(36)33-23-11-6-10-22(31)16-23/h4-6,9-17,19H,1-3,7-8,18H2,(H,33,36)
• InChIKey: BKKFGEKLKXKGGJ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126336935) is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is BKKFGEKLKXKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFN4O3/c30-21-13-14-25-24(15-21)29(37)35(28(34-25)19-7-2-1-3-8-19)32-17-20-9-4-5-12-26(20)38-18-27(36)33-23-11-6-10-22(31)16-23/h4-6,9-17,19H,1-3,7-8,18H2,(H,33,36).

What are the key properties of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 577.45 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126336935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).