N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide

C21H23FN4O3 — CID 86997045

IUPACN'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23FN4O3/c1-14(27)24-17-6-7-18(22)19(12-17)25-21(29)20(28)23-9-11-26-10-8-15-4-2-3-5-16(15)13-26/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyMVHHMBBBDRKNBA-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.90
Rot. Bonds5

About N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide

N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide (PubChem CID 86997045) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide
PubChem CID86997045
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC NameN'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23FN4O3/c1-14(27)24-17-6-7-18(22)19(12-17)25-21(29)20(28)23-9-11-26-10-8-15-4-2-3-5-16(15)13-26/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyMVHHMBBBDRKNBA-UHFFFAOYSA-N
XLogP1.90
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-difluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide
CID 86856703
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N'-(5-acetamido-2-fluorophenyl)-N-(2-pyridin-2-ylethyl)oxamide
CID 86995548
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide
CID 47645078
N-(5-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 51170465
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
CID 86847003
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
CID 16891754
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269193
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
N-[2-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]acetamide;hydrochloride
CID 155978271
N-(2-acetamidoethyl)-N'-(2-fluorophenyl)oxamide
CID 47226224

Frequently Asked Questions

What is the IUPAC name of N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide?
The IUPAC name of N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide (CID 86997045) is N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide is CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCCN2CCc3ccccc3C2)c1.
What is the InChIKey of N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide?
The InChIKey is MVHHMBBBDRKNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-14(27)24-17-6-7-18(22)19(12-17)25-21(29)20(28)23-9-11-26-10-8-15-4-2-3-5-16(15)13-26/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,24,27)(H,25,29).
What are the key properties of N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide?
N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide has a molecular weight of 398.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide is sourced from PubChem (CID 86997045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).