6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C25H21BrFN3O2 — CID 126287808

IUPAC6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C25H21BrFN3O2/c1-16(2)24-29-23-11-10-19(26)13-21(23)25(31)30(24)28-14-17-6-5-8-20(12-17)32-15-18-7-3-4-9-22(18)27/h3-14,16H,15H2,1-2H3
InChIKeyLIGOPNHZLQAUGM-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.88
Rot. Bonds6

About 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126287808) has the molecular formula C25H21BrFN3O2 and a molecular weight of 494.36 g/mol. Its IUPAC name is 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126287808
Molecular FormulaC25H21BrFN3O2
Molecular Weight494.36 g/mol
Exact Mass493.08
IUPAC Name6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C25H21BrFN3O2/c1-16(2)24-29-23-11-10-19(26)13-21(23)25(31)30(24)28-14-17-6-5-8-20(12-17)32-15-18-7-3-4-9-22(18)27/h3-14,16H,15H2,1-2H3
InChIKeyLIGOPNHZLQAUGM-UHFFFAOYSA-N
XLogP5.88
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126328421
ethyl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126286854
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126330481
2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126291328
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126306274
6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293454
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126317572
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297307
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126322439
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126329089
3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126303244
6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126284635

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126287808) is 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2F)c1.
What is the InChIKey of 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is LIGOPNHZLQAUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O2/c1-16(2)24-29-23-11-10-19(26)13-21(23)25(31)30(24)28-14-17-6-5-8-20(12-17)32-15-18-7-3-4-9-22(18)27/h3-14,16H,15H2,1-2H3.
What are the key properties of 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 494.36 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126287808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).