3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H25BrFN3O2 — CID 126306739

IUPAC3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C28H25BrFN3O2/c29-24-16-19(13-14-26(24)35-18-20-7-6-10-22(30)15-20)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h4-7,10-17,21H,1-3,8-9,18H2
InChIKeyZYSWUKHJKPQNMG-UHFFFAOYSA-N
MW534.43 g/mol
LogP6.81
Rot. Bonds6

About 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126306739) has the molecular formula C28H25BrFN3O2 and a molecular weight of 534.43 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126306739
Molecular FormulaC28H25BrFN3O2
Molecular Weight534.43 g/mol
Exact Mass533.11
IUPAC Name3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C28H25BrFN3O2/c29-24-16-19(13-14-26(24)35-18-20-7-6-10-22(30)15-20)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h4-7,10-17,21H,1-3,8-9,18H2
InChIKeyZYSWUKHJKPQNMG-UHFFFAOYSA-N
XLogP6.81
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 56.81
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

4-[[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126299051
3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307309
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318791
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309535
2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126309865
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126309942
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126295664
6-bromo-3-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329863
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
2-cyclohexyl-3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126304761
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126306739) is 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc(F)c2)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is ZYSWUKHJKPQNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN3O2/c29-24-16-19(13-14-26(24)35-18-20-7-6-10-22(30)15-20)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h4-7,10-17,21H,1-3,8-9,18H2.
What are the key properties of 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 534.43 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126306739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).