2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

C30H28BrFN4O4 — CID 126297153

IUPAC2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C30H28BrFN4O4/c1-39-26-15-20(22(31)16-27(26)40-18-28(37)34-25-14-8-6-12-23(25)32)17-33-36-29(19-9-3-2-4-10-19)35-24-13-7-5-11-21(24)30(36)38/h5-8,11-17,19H,2-4,9-10,18H2,1H3,(H,34,37)
InChIKeyODCSINZCCHCAGP-UHFFFAOYSA-N
MW607.48 g/mol
LogP6.25
Rot. Bonds8

About 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126297153) has the molecular formula C30H28BrFN4O4 and a molecular weight of 607.48 g/mol. Its IUPAC name is 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID126297153
Molecular FormulaC30H28BrFN4O4
Molecular Weight607.48 g/mol
Exact Mass606.13
IUPAC Name2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C30H28BrFN4O4/c1-39-26-15-20(22(31)16-27(26)40-18-28(37)34-25-14-8-6-12-23(25)32)17-33-36-29(19-9-3-2-4-10-19)35-24-13-7-5-11-21(24)30(36)38/h5-8,11-17,19H,2-4,9-10,18H2,1H3,(H,34,37)
InChIKeyODCSINZCCHCAGP-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-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126288531
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126289432
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126304710
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126309942
2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126314266
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126297754
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126285877
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126325874
2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide
CID 126317140
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302253
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126292543

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126297153) is 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is ODCSINZCCHCAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrFN4O4/c1-39-26-15-20(22(31)16-27(26)40-18-28(37)34-25-14-8-6-12-23(25)32)17-33-36-29(19-9-3-2-4-10-19)35-24-13-7-5-11-21(24)30(36)38/h5-8,11-17,19H,2-4,9-10,18H2,1H3,(H,34,37).
What are the key properties of 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-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-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126297153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).