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

C30H27BrFN5O6 — CID 126325874

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

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126325874) has the molecular formula C30H27BrFN5O6 and a molecular weight of 652.48 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126325874
• Molecular Formula: C30H27BrFN5O6
• Molecular Weight: 652.48 g/mol
• Exact Mass: 651.11
• IUPAC Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C30H27BrFN5O6/c1-42-26-14-18(13-25(37(40)41)28(26)43-17-27(38)34-24-10-6-5-9-22(24)32)16-33-36-29(19-7-3-2-4-8-19)35-23-12-11-20(31)15-21(23)30(36)39/h5-6,9-16,19H,2-4,7-8,17H2,1H3,(H,34,38)
• InChIKey: KZMPUANKVQLCNS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.48
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 126325874) is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is KZMPUANKVQLCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN5O6/c1-42-26-14-18(13-25(37(40)41)28(26)43-17-27(38)34-24-10-6-5-9-22(24)32)16-33-36-29(19-7-3-2-4-8-19)35-23-12-11-20(31)15-21(23)30(36)39/h5-6,9-16,19H,2-4,7-8,17H2,1H3,(H,34,38).

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

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 652.48 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126325874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).