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

C29H24Br2FN5O5 — CID 126317612

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

2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126317612) has the molecular formula C29H24Br2FN5O5 and a molecular weight of 701.35 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126317612
• Molecular Formula: C29H24Br2FN5O5
• Molecular Weight: 701.35 g/mol
• Exact Mass: 699.01
• IUPAC Name: 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1F
• InChI: InChI=1S/C29H24Br2FN5O5/c30-19-10-11-23-20(14-19)29(39)36(28(35-23)18-6-2-1-3-7-18)33-15-17-12-21(31)27(25(13-17)37(40)41)42-16-26(38)34-24-9-5-4-8-22(24)32/h4-5,8-15,18H,1-3,6-7,16H2,(H,34,38)
• InChIKey: GNFCIJVWXGAUNQ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.35
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 126317612) is 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1F.

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

The InChIKey is GNFCIJVWXGAUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Br2FN5O5/c30-19-10-11-23-20(14-19)29(39)36(28(35-23)18-6-2-1-3-7-18)33-15-17-12-21(31)27(25(13-17)37(40)41)42-16-26(38)34-24-9-5-4-8-22(24)32/h4-5,8-15,18H,1-3,6-7,16H2,(H,34,38).

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

2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 701.35 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126317612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).