2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

C31H30BrFN4O4 — CID 126291843

IUPAC2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C31H30BrFN4O4/c1-2-40-27-17-20(16-25(32)29(27)41-19-28(38)35-23-14-12-22(33)13-15-23)18-34-37-30(21-8-4-3-5-9-21)36-26-11-7-6-10-24(26)31(37)39/h6-7,10-18,21H,2-5,8-9,19H2,1H3,(H,35,38)
InChIKeyUROTZTUNKUAIMP-UHFFFAOYSA-N
MW621.51 g/mol
LogP6.64
Rot. Bonds9

About 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126291843) has the molecular formula C31H30BrFN4O4 and a molecular weight of 621.51 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126291843
Molecular FormulaC31H30BrFN4O4
Molecular Weight621.51 g/mol
Exact Mass620.14
IUPAC Name2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C31H30BrFN4O4/c1-2-40-27-17-20(16-25(32)29(27)41-19-28(38)35-23-14-12-22(33)13-15-23)18-34-37-30(21-8-4-3-5-9-21)36-26-11-7-6-10-24(26)31(37)39/h6-7,10-18,21H,2-5,8-9,19H2,1H3,(H,35,38)
InChIKeyUROTZTUNKUAIMP-UHFFFAOYSA-N
XLogP6.64
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.51
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126313700
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126308600
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126289813
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126299251
3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294056
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126287285
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
CID 126307547
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide
CID 126327536
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126332771
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126309959
2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126314266

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126291843) is 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is UROTZTUNKUAIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrFN4O4/c1-2-40-27-17-20(16-25(32)29(27)41-19-28(38)35-23-14-12-22(33)13-15-23)18-34-37-30(21-8-4-3-5-9-21)36-26-11-7-6-10-24(26)31(37)39/h6-7,10-18,21H,2-5,8-9,19H2,1H3,(H,35,38).
What are the key properties of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 621.51 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126291843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).