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

C27H24BrClFN3O3 — CID 126328530

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126328530) has the molecular formula C27H24BrClFN3O3 and a molecular weight of 572.86 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126328530
• Molecular Formula: C27H24BrClFN3O3
• Molecular Weight: 572.86 g/mol
• Exact Mass: 571.07
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C27H24BrClFN3O3/c1-4-16(2)26-32-23-10-7-19(28)12-22(23)27(34)33(26)31-14-18-11-20(29)13-24(35-3)25(18)36-15-17-5-8-21(30)9-6-17/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
• InChIKey: WLBBMIMUXLWSTP-INIZCTEOSA-N
• XLogP: 6.93
• 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	572.86
LogP ≤ 5	6.93
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-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126328530) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

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

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

The InChIKey is WLBBMIMUXLWSTP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24BrClFN3O3/c1-4-16(2)26-32-23-10-7-19(28)12-22(23)27(34)33(26)31-14-18-11-20(29)13-24(35-3)25(18)36-15-17-5-8-21(30)9-6-17/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 572.86 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126328530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).