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

C27H23Br3FN3O3 — CID 126325834

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126325834) has the molecular formula C27H23Br3FN3O3 and a molecular weight of 696.21 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126325834
• Molecular Formula: C27H23Br3FN3O3
• Molecular Weight: 696.21 g/mol
• Exact Mass: 692.93
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2F)c(Br)c1Br
• InChI: InChI=1S/C27H23Br3FN3O3/c1-4-15(2)26-33-21-10-9-18(28)12-19(21)27(35)34(26)32-13-17-11-22(36-3)25(24(30)23(17)29)37-14-16-7-5-6-8-20(16)31/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1
• InChIKey: KHCJHXDBTWOWOP-OAHLLOKOSA-N
• XLogP: 7.81
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.21
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126325834) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2F)c(Br)c1Br.

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

The InChIKey is KHCJHXDBTWOWOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H23Br3FN3O3/c1-4-15(2)26-33-21-10-9-18(28)12-19(21)27(35)34(26)32-13-17-11-22(36-3)25(24(30)23(17)29)37-14-16-7-5-6-8-20(16)31/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 696.21 g/mol, XLogP of 7.81, 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-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126325834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).