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

C26H22BrFIN3O2 — CID 126331271

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126331271) has the molecular formula C26H22BrFIN3O2 and a molecular weight of 634.29 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126331271
• Molecular Formula: C26H22BrFIN3O2
• Molecular Weight: 634.29 g/mol
• Exact Mass: 632.99
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)c(I)c1
• InChI: InChI=1S/C26H22BrFIN3O2/c1-3-16(2)25-31-23-9-8-19(27)13-21(23)26(33)32(25)30-14-17-7-10-24(22(29)12-17)34-15-18-5-4-6-20(28)11-18/h4-14,16H,3,15H2,1-2H3/t16-/m1/s1
• InChIKey: WUUDKJZQCXJTMO-MRXNPFEDSA-N
• XLogP: 6.88
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.29
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one (CID 126331271) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)c(I)c1.

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

The InChIKey is WUUDKJZQCXJTMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22BrFIN3O2/c1-3-16(2)25-31-23-9-8-19(27)13-21(23)26(33)32(25)30-14-17-7-10-24(22(29)12-17)34-15-18-5-4-6-20(28)11-18/h4-14,16H,3,15H2,1-2H3/t16-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 634.29 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126331271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).