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

C25H21BrFN3O3 — CID 126315157

IUPAC6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C25H21BrFN3O3/c1-3-24-29-21-9-8-18(26)13-20(21)25(31)30(24)28-14-16-7-10-22(23(12-16)32-2)33-15-17-5-4-6-19(27)11-17/h4-14H,3,15H2,1-2H3
InChIKeyZZENZKHESMHFIN-UHFFFAOYSA-N
MW510.36 g/mol
LogP5.33
Rot. Bonds7

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

6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126315157) has the molecular formula C25H21BrFN3O3 and a molecular weight of 510.36 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126315157
Molecular FormulaC25H21BrFN3O3
Molecular Weight510.36 g/mol
Exact Mass509.08
IUPAC Name6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C25H21BrFN3O3/c1-3-24-29-21-9-8-18(26)13-20(21)25(31)30(24)28-14-16-7-10-22(23(12-16)32-2)33-15-17-5-4-6-19(27)11-17/h4-14H,3,15H2,1-2H3
InChIKeyZZENZKHESMHFIN-UHFFFAOYSA-N
XLogP5.33
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.36
LogP ≤ 55.33
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-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299396
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126296620
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126284249
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126305385
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126287659
6-bromo-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126324755
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126310988
6-bromo-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304154
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328617

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126315157) is 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)c(OC)c1.
What is the InChIKey of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is ZZENZKHESMHFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O3/c1-3-24-29-21-9-8-18(26)13-20(21)25(31)30(24)28-14-16-7-10-22(23(12-16)32-2)33-15-17-5-4-6-19(27)11-17/h4-14H,3,15H2,1-2H3.
What are the key properties of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 510.36 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126315157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).