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

C29H24Br2ClFN4O3 — CID 126317140

IUPAC2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)Nc1ccccc1F
InChIInChI=1S/C29H24Br2ClFN4O3/c30-19-10-11-24-21(13-19)29(39)37(28(36-24)17-6-2-1-3-7-17)34-15-18-12-20(32)14-22(31)27(18)40-16-26(38)35-25-9-5-4-8-23(25)33/h4-5,8-15,17H,1-3,6-7,16H2,(H,35,38)
InChIKeyDAHISAUSRCOEJM-UHFFFAOYSA-N
MW690.80 g/mol
LogP7.66
Rot. Bonds7

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

2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126317140) has the molecular formula C29H24Br2ClFN4O3 and a molecular weight of 690.80 g/mol. Its IUPAC name is 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID126317140
Molecular FormulaC29H24Br2ClFN4O3
Molecular Weight690.80 g/mol
Exact Mass687.99
IUPAC Name2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)Nc1ccccc1F
InChIInChI=1S/C29H24Br2ClFN4O3/c30-19-10-11-24-21(13-19)29(39)37(28(36-24)17-6-2-1-3-7-17)34-15-18-12-20(32)14-22(31)27(18)40-16-26(38)35-25-9-5-4-8-23(25)33/h4-5,8-15,17H,1-3,6-7,16H2,(H,35,38)
InChIKeyDAHISAUSRCOEJM-UHFFFAOYSA-N
XLogP7.66
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 57.66
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-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126317612
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338446
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 126320268
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126336645
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126325874
6-bromo-3-[[3-bromo-5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319811
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126304710
2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126297153
2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126288531
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126309942
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126327135
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-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide (CID 126317140) is 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)Nc1ccccc1F.
What is the InChIKey of 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is DAHISAUSRCOEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Br2ClFN4O3/c30-19-10-11-24-21(13-19)29(39)37(28(36-24)17-6-2-1-3-7-17)34-15-18-12-20(32)14-22(31)27(18)40-16-26(38)35-25-9-5-4-8-23(25)33/h4-5,8-15,17H,1-3,6-7,16H2,(H,35,38).
What are the key properties of 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 690.80 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126317140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).