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

C27H24BrFIN3O3 — CID 126327579

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126327579) has the molecular formula C27H24BrFIN3O3 and a molecular weight of 664.31 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126327579
• Molecular Formula: C27H24BrFIN3O3
• Molecular Weight: 664.31 g/mol
• Exact Mass: 663.00
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(F)cc2)c(OC)c1
• InChI: InChI=1S/C27H24BrFIN3O3/c1-4-16(2)26-32-23-10-7-19(28)13-21(23)27(34)33(26)31-14-18-11-22(30)25(24(12-18)35-3)36-15-17-5-8-20(29)9-6-17/h5-14,16H,4,15H2,1-3H3/t16-/m1/s1
• InChIKey: SULDNVQCVYMQJG-MRXNPFEDSA-N
• XLogP: 6.89
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.31
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126327579) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(F)cc2)c(OC)c1.

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

The InChIKey is SULDNVQCVYMQJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24BrFIN3O3/c1-4-16(2)26-32-23-10-7-19(28)13-21(23)27(34)33(26)31-14-18-11-22(30)25(24(12-18)35-3)36-15-17-5-8-20(29)9-6-17/h5-14,16H,4,15H2,1-3H3/t16-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 664.31 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126327579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).