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

C28H25Br2FN4O4 — CID 126330312

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

2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126330312) has the molecular formula C28H25Br2FN4O4 and a molecular weight of 660.34 g/mol. Its IUPAC name is 2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126330312
• Molecular Formula: C28H25Br2FN4O4
• Molecular Weight: 660.34 g/mol
• Exact Mass: 658.02
• IUPAC Name: 2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C28H25Br2FN4O4/c1-4-16(2)27-34-23-9-8-18(29)11-22(23)28(37)35(27)32-14-17-10-19(30)12-24(38-3)26(17)39-15-25(36)33-21-7-5-6-20(31)13-21/h5-14,16H,4,15H2,1-3H3,(H,33,36)/t16-/m0/s1
• InChIKey: RKHADICTZXTVGX-INIZCTEOSA-N
• XLogP: 6.48
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.34
LogP ≤ 5	6.48
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-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126330312) is 2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)Nc1cccc(F)c1.

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

The InChIKey is RKHADICTZXTVGX-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25Br2FN4O4/c1-4-16(2)27-34-23-9-8-18(29)11-22(23)28(37)35(27)32-14-17-10-19(30)12-24(38-3)26(17)39-15-25(36)33-21-7-5-6-20(31)13-21/h5-14,16H,4,15H2,1-3H3,(H,33,36)/t16-/m0/s1.

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

2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 660.34 g/mol, XLogP of 6.48, 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-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126330312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).