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

C25H22FN3O3 — CID 46342418

IUPACN-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1
InChIInChI=1S/C25H22FN3O3/c1-2-32-20-13-11-19(12-14-20)27-24(30)16-29-23-6-4-3-5-21(23)28-22(15-25(29)31)17-7-9-18(26)10-8-17/h3-14H,2,15-16H2,1H3,(H,27,30)
InChIKeyCCCBOBZEYHXNGQ-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.72
Rot. Bonds6

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

N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 46342418) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
PubChem CID46342418
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC NameN-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1
InChIInChI=1S/C25H22FN3O3/c1-2-32-20-13-11-19(12-14-20)27-24(30)16-29-23-6-4-3-5-21(23)28-22(15-25(29)31)17-7-9-18(26)10-8-17/h3-14H,2,15-16H2,1H3,(H,27,30)
InChIKeyCCCBOBZEYHXNGQ-UHFFFAOYSA-N
XLogP4.72
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342400
N-benzyl-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342431
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
2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53029092
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
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
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029065
ethyl 2-[[2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetyl]amino]benzoate
CID 46342370

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 46342418) is N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The InChIKey is CCCBOBZEYHXNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-2-32-20-13-11-19(12-14-20)27-24(30)16-29-23-6-4-3-5-21(23)28-22(15-25(29)31)17-7-9-18(26)10-8-17/h3-14H,2,15-16H2,1H3,(H,27,30).
What are the key properties of N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 431.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 46342418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).