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

C30H29FN4O4 — CID 126308600

IUPAC2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H29FN4O4/c1-38-27-17-20(11-16-26(27)39-19-28(36)33-23-14-12-22(31)13-15-23)18-32-35-29(21-7-3-2-4-8-21)34-25-10-6-5-9-24(25)30(35)37/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H,33,36)
InChIKeyDYCAMKUMSOPKGD-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.49
Rot. Bonds8

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

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126308600) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126308600
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H29FN4O4/c1-38-27-17-20(11-16-26(27)39-19-28(36)33-23-14-12-22(31)13-15-23)18-32-35-29(21-7-3-2-4-8-21)34-25-10-6-5-9-24(25)30(35)37/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H,33,36)
InChIKeyDYCAMKUMSOPKGD-UHFFFAOYSA-N
XLogP5.49
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.49
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-(3-fluorophenyl)acetamide
CID 126293002
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309535
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126291843
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126332667
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126338835
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126309959
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126309942
2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126333357
2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126289284
2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126408467
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126289432

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126308600) is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is DYCAMKUMSOPKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-38-27-17-20(11-16-26(27)39-19-28(36)33-23-14-12-22(31)13-15-23)18-32-35-29(21-7-3-2-4-8-21)34-25-10-6-5-9-24(25)30(35)37/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H,33,36).
What are the key properties of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 528.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126308600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).