6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H23Br2FN4O4 — CID 126332124

About 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126332124) has the molecular formula C28H23Br2FN4O4 and a molecular weight of 658.32 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126332124
• Molecular Formula: C28H23Br2FN4O4
• Molecular Weight: 658.32 g/mol
• Exact Mass: 656.01
• IUPAC Name: 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H23Br2FN4O4/c29-20-8-11-24-23(13-20)28(36)34(27(33-24)18-4-2-1-3-5-18)32-15-19-12-21(30)14-25(35(37)38)26(19)39-16-17-6-9-22(31)10-7-17/h6-15,18H,1-5,16H2
• InChIKey: DZDUBCOGEZKCHX-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.32
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126332124) is 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(F)cc1.

What is the InChIKey of 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is DZDUBCOGEZKCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2FN4O4/c29-20-8-11-24-23(13-20)28(36)34(27(33-24)18-4-2-1-3-5-18)32-15-19-12-21(30)14-25(35(37)38)26(19)39-16-17-6-9-22(31)10-7-17/h6-15,18H,1-5,16H2.

What are the key properties of 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 658.32 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126332124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).