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

C29H26Br3FN4O4 — CID 126315285

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

2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126315285) has the molecular formula C29H26Br3FN4O4 and a molecular weight of 753.26 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126315285
• Molecular Formula: C29H26Br3FN4O4
• Molecular Weight: 753.26 g/mol
• Exact Mass: 749.95
• IUPAC Name: 2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H26Br3FN4O4/c1-4-16(3)28-36-22-11-6-18(30)13-21(22)29(39)37(28)34-14-17-12-23(40-5-2)27(26(32)25(17)31)41-15-24(38)35-20-9-7-19(33)8-10-20/h6-14,16H,4-5,15H2,1-3H3,(H,35,38)/t16-/m0/s1
• InChIKey: BYUOFXIMCVCXLS-INIZCTEOSA-N
• XLogP: 7.64
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.26
LogP ≤ 5	7.64
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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126315285) is 2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is BYUOFXIMCVCXLS-INIZCTEOSA-N. The full InChI is InChI=1S/C29H26Br3FN4O4/c1-4-16(3)28-36-22-11-6-18(30)13-21(22)29(39)37(28)34-14-17-12-23(40-5-2)27(26(32)25(17)31)41-15-24(38)35-20-9-7-19(33)8-10-20/h6-14,16H,4-5,15H2,1-3H3,(H,35,38)/t16-/m0/s1.

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

2-[2,3-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 753.26 g/mol, XLogP of 7.64, 10 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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126315285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).