6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

C26H21BrClFN4O4 — CID 126319763

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126319763) has the molecular formula C26H21BrClFN4O4 and a molecular weight of 587.83 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126319763
• Molecular Formula: C26H21BrClFN4O4
• Molecular Weight: 587.83 g/mol
• Exact Mass: 586.04
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(F)cc1
• InChI: InChI=1S/C26H21BrClFN4O4/c1-3-15(2)25-31-22-9-6-18(27)11-21(22)26(34)32(25)30-13-17-10-19(28)12-23(33(35)36)24(17)37-14-16-4-7-20(29)8-5-16/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1
• InChIKey: CVVCXYYNQBPXBZ-OAHLLOKOSA-N
• XLogP: 6.83
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.83
LogP ≤ 5	6.83
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-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126319763) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(F)cc1.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is CVVCXYYNQBPXBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H21BrClFN4O4/c1-3-15(2)25-31-22-9-6-18(27)11-21(22)26(34)32(25)30-13-17-10-19(28)12-23(33(35)36)24(17)37-14-16-4-7-20(29)8-5-16/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 587.83 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126319763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).