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

C30H28BrFN4O4 — CID 126338835

IUPAC2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H28BrFN4O4/c1-39-26-9-5-8-20(28(26)40-18-27(37)34-23-13-11-22(32)12-14-23)17-33-36-29(19-6-3-2-4-7-19)35-25-15-10-21(31)16-24(25)30(36)38/h5,8-17,19H,2-4,6-7,18H2,1H3,(H,34,37)
InChIKeyHSOYAFNUMAHTMB-UHFFFAOYSA-N
MW607.48 g/mol
LogP6.25
Rot. Bonds8

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

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126338835) has the molecular formula C30H28BrFN4O4 and a molecular weight of 607.48 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126338835
Molecular FormulaC30H28BrFN4O4
Molecular Weight607.48 g/mol
Exact Mass606.13
IUPAC Name2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H28BrFN4O4/c1-39-26-9-5-8-20(28(26)40-18-27(37)34-23-13-11-22(32)12-14-23)17-33-36-29(19-6-3-2-4-7-19)35-25-15-10-21(31)16-24(25)30(36)38/h5,8-17,19H,2-4,6-7,18H2,1H3,(H,34,37)
InChIKeyHSOYAFNUMAHTMB-UHFFFAOYSA-N
XLogP6.25
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.48
LogP ≤ 56.25
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-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126318835
2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126333357
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126309959
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126319916
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126336935
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126322654
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126332667
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126313700
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126289432
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126308600
2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126341611
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126320241

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126338835) is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is HSOYAFNUMAHTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrFN4O4/c1-39-26-9-5-8-20(28(26)40-18-27(37)34-23-13-11-22(32)12-14-23)17-33-36-29(19-6-3-2-4-7-19)35-25-15-10-21(31)16-24(25)30(36)38/h5,8-17,19H,2-4,6-7,18H2,1H3,(H,34,37).
What are the key properties of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 607.48 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126338835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).