6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one

C26H23BrFN3O3 — CID 126333622

IUPAC6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H23BrFN3O3/c1-3-5-24-30-22-13-10-19(27)14-21(22)26(32)31(24)29-15-18-6-4-7-23(33-2)25(18)34-16-17-8-11-20(28)12-9-17/h4,6-15H,3,5,16H2,1-2H3
InChIKeyUPASWGZDSODGCD-UHFFFAOYSA-N
MW524.39 g/mol
LogP5.72
Rot. Bonds8

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

6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126333622) has the molecular formula C26H23BrFN3O3 and a molecular weight of 524.39 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126333622
Molecular FormulaC26H23BrFN3O3
Molecular Weight524.39 g/mol
Exact Mass523.09
IUPAC Name6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H23BrFN3O3/c1-3-5-24-30-22-13-10-19(27)14-21(22)26(32)31(24)29-15-18-6-4-7-23(33-2)25(18)34-16-17-8-11-20(28)12-9-17/h4,6-15H,3,5,16H2,1-2H3
InChIKeyUPASWGZDSODGCD-UHFFFAOYSA-N
XLogP5.72
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.39
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126324755
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327522
6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316239
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126282691
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126331068
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326126
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330265
6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343651
6-bromo-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126289391
6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325297

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126333622) is 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is UPASWGZDSODGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN3O3/c1-3-5-24-30-22-13-10-19(27)14-21(22)26(32)31(24)29-15-18-6-4-7-23(33-2)25(18)34-16-17-8-11-20(28)12-9-17/h4,6-15H,3,5,16H2,1-2H3.
What are the key properties of 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 524.39 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126333622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).