2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C26H22BrFN4O3 — CID 126306274

IUPAC2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C26H22BrFN4O3/c1-16(2)25-31-23-10-9-18(27)12-22(23)26(34)32(25)29-14-17-5-3-8-21(11-17)35-15-24(33)30-20-7-4-6-19(28)13-20/h3-14,16H,15H2,1-2H3,(H,30,33)
InChIKeyWYUGOZCBWCTLCM-UHFFFAOYSA-N
MW537.39 g/mol
LogP5.32
Rot. Bonds7

About 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126306274) has the molecular formula C26H22BrFN4O3 and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126306274
Molecular FormulaC26H22BrFN4O3
Molecular Weight537.39 g/mol
Exact Mass536.09
IUPAC Name2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C26H22BrFN4O3/c1-16(2)25-31-23-10-9-18(27)12-22(23)26(34)32(25)29-14-17-5-3-8-21(11-17)35-15-24(33)30-20-7-4-6-19(28)13-20/h3-14,16H,15H2,1-2H3,(H,30,33)
InChIKeyWYUGOZCBWCTLCM-UHFFFAOYSA-N
XLogP5.32
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126287421
2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126290331
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126305105
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide
CID 126295929
2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126299942
ethyl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126286854
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126287213
2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126330312
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126280788
2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126317702
6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287808
2-[2,3-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126317267

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126306274) is 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is WYUGOZCBWCTLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O3/c1-16(2)25-31-23-10-9-18(27)12-22(23)26(34)32(25)29-14-17-5-3-8-21(11-17)35-15-24(33)30-20-7-4-6-19(28)13-20/h3-14,16H,15H2,1-2H3,(H,30,33).
What are the key properties of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 537.39 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126306274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).