N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

C24H20BrN3O2 — CID 20952863

IUPACN-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)ccc1Br
InChIInChI=1S/C24H20BrN3O2/c1-16-13-18(11-12-19(16)25)26-23(29)15-28-22-10-6-5-9-20(22)27-21(14-24(28)30)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyLLFTWTUSYHRKPL-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.25
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide (PubChem CID 20952863) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
PubChem CID20952863
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)ccc1Br
InChIInChI=1S/C24H20BrN3O2/c1-16-13-18(11-12-19(16)25)26-23(29)15-28-22-10-6-5-9-20(22)27-21(14-24(28)30)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyLLFTWTUSYHRKPL-UHFFFAOYSA-N
XLogP5.25
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 71822051
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53028982
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 71822005
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952913
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342407
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20952887
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411
ethyl 2-[[2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetyl]amino]benzoate
CID 46342370
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide
CID 46342442
N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342400
2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53029092

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide (CID 20952863) is N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide is Cc1cc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
The InChIKey is LLFTWTUSYHRKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c1-16-13-18(11-12-19(16)25)26-23(29)15-28-22-10-6-5-9-20(22)27-21(14-24(28)30)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,29).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide?
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide has a molecular weight of 462.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 20952863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).