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

C28H24Br3FN4O4 — CID 126317267

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

2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126317267) has the molecular formula C28H24Br3FN4O4 and a molecular weight of 739.23 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126317267
• Molecular Formula: C28H24Br3FN4O4
• Molecular Weight: 739.23 g/mol
• Exact Mass: 735.93
• IUPAC Name: 2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-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(OC)c(OCC(=O)Nc2cccc(F)c2)c(Br)c1Br
• InChI: InChI=1S/C28H24Br3FN4O4/c1-4-15(2)27-35-21-9-8-17(29)11-20(21)28(38)36(27)33-13-16-10-22(39-3)26(25(31)24(16)30)40-14-23(37)34-19-7-5-6-18(32)12-19/h5-13,15H,4,14H2,1-3H3,(H,34,37)/t15-/m1/s1
• InChIKey: YFPZXMJFWNZYLZ-OAHLLOKOSA-N
• XLogP: 7.24
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.23
LogP ≤ 5	7.24
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-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126317267) is 2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-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(OC)c(OCC(=O)Nc2cccc(F)c2)c(Br)c1Br.

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

The InChIKey is YFPZXMJFWNZYLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H24Br3FN4O4/c1-4-15(2)27-35-21-9-8-17(29)11-20(21)28(38)36(27)33-13-16-10-22(39-3)26(25(31)24(16)30)40-14-23(37)34-19-7-5-6-18(32)12-19/h5-13,15H,4,14H2,1-3H3,(H,34,37)/t15-/m1/s1.

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

2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 739.23 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126317267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).