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

C25H22FN3O2 — CID 46342432

IUPAC2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1
InChIInChI=1S/C25H22FN3O2/c1-17-6-8-18(9-7-17)15-27-24(30)16-29-23-5-3-2-4-21(23)28-22(14-25(29)31)19-10-12-20(26)13-11-19/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyHBYRUEFXEILTCY-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.31
Rot. Bonds5

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

2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46342432) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46342432
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1
InChIInChI=1S/C25H22FN3O2/c1-17-6-8-18(9-7-17)15-27-24(30)16-29-23-5-3-2-4-21(23)28-22(14-25(29)31)19-10-12-20(26)13-11-19/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyHBYRUEFXEILTCY-UHFFFAOYSA-N
XLogP4.31
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342431
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342433
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029065
N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342441
N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342400
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029066
N-(2,4-difluorophenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53034434
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide
CID 46342442
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-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952870

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 46342432) is 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is HBYRUEFXEILTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-17-6-8-18(9-7-17)15-27-24(30)16-29-23-5-3-2-4-21(23)28-22(14-25(29)31)19-10-12-20(26)13-11-19/h2-13H,14-16H2,1H3,(H,27,30).
What are the key properties of 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46342432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).