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

C27H24BrFN4O3 — CID 126338736

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

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126338736) has the molecular formula C27H24BrFN4O3 and a molecular weight of 551.42 g/mol. Its IUPAC name is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126338736
• Molecular Formula: C27H24BrFN4O3
• Molecular Weight: 551.42 g/mol
• Exact Mass: 550.10
• IUPAC Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C27H24BrFN4O3/c1-3-17(2)26-32-22-13-12-19(28)14-20(22)27(35)33(26)30-15-18-8-4-7-11-24(18)36-16-25(34)31-23-10-6-5-9-21(23)29/h4-15,17H,3,16H2,1-2H3,(H,31,34)/t17-/m0/s1
• InChIKey: HJAYXXRWZGUARM-KRWDZBQOSA-N
• XLogP: 5.71
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.42
LogP ≤ 5	5.71
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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126338736) is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccccc1F.

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

The InChIKey is HJAYXXRWZGUARM-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24BrFN4O3/c1-3-17(2)26-32-22-13-12-19(28)14-20(22)27(35)33(26)30-15-18-8-4-7-11-24(18)36-16-25(34)31-23-10-6-5-9-21(23)29/h4-15,17H,3,16H2,1-2H3,(H,31,34)/t17-/m0/s1.

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

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 551.42 g/mol, XLogP of 5.71, 8 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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126338736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).