6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one

C29H23BrFN3O2 — CID 126331068

IUPAC6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12
InChIInChI=1S/C29H23BrFN3O2/c1-2-5-28-33-26-14-11-21(30)16-24(26)29(35)34(28)32-17-25-23-7-4-3-6-20(23)10-15-27(25)36-18-19-8-12-22(31)13-9-19/h3-4,6-17H,2,5,18H2,1H3
InChIKeyWLRDFVBCEHNACB-UHFFFAOYSA-N
MW544.42 g/mol
LogP6.86
Rot. Bonds7

About 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126331068) has the molecular formula C29H23BrFN3O2 and a molecular weight of 544.42 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126331068
Molecular FormulaC29H23BrFN3O2
Molecular Weight544.42 g/mol
Exact Mass543.10
IUPAC Name6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12
InChIInChI=1S/C29H23BrFN3O2/c1-2-5-28-33-26-14-11-21(30)16-24(26)29(35)34(28)32-17-25-23-7-4-3-6-20(23)10-15-27(25)36-18-19-8-12-22(31)13-9-19/h3-4,6-17H,2,5,18H2,1H3
InChIKeyWLRDFVBCEHNACB-UHFFFAOYSA-N
XLogP6.86
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 56.86
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-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126307007
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
6-bromo-2-butyl-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126331221
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330265
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126333622
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126336956
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327522
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342014
2-[1-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(3-fluorophenyl)acetamide
CID 126318082
6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126327916
6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126308755

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one (CID 126331068) is 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12.
What is the InChIKey of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is WLRDFVBCEHNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrFN3O2/c1-2-5-28-33-26-14-11-21(30)16-24(26)29(35)34(28)32-17-25-23-7-4-3-6-20(23)10-15-27(25)36-18-19-8-12-22(31)13-9-19/h3-4,6-17H,2,5,18H2,1H3.
What are the key properties of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 544.42 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126331068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).