N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

C25H22FN3O2 — CID 46342400

IUPACN-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)c(C)c1
InChIInChI=1S/C25H22FN3O2/c1-16-7-12-20(17(2)13-16)28-24(30)15-29-23-6-4-3-5-21(23)27-22(14-25(29)31)18-8-10-19(26)11-9-18/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyLETYEZAYYMYUSC-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.94
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 46342400) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
PubChem CID46342400
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC NameN-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)c(C)c1
InChIInChI=1S/C25H22FN3O2/c1-16-7-12-20(17(2)13-16)28-24(30)15-29-23-6-4-3-5-21(23)27-22(14-25(29)31)18-8-10-19(26)11-9-18/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyLETYEZAYYMYUSC-UHFFFAOYSA-N
XLogP4.94
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53034434
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46342432
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952913
N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952870
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342407
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342418
N-benzyl-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342431
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 71822005
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 71822051
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342433

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 46342400) is N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The InChIKey is LETYEZAYYMYUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-16-7-12-20(17(2)13-16)28-24(30)15-29-23-6-4-3-5-21(23)27-22(14-25(29)31)18-8-10-19(26)11-9-18/h3-13H,14-15H2,1-2H3,(H,28,30).
What are the key properties of N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 46342400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).