N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide

C21H23F2N3O2 — CID 47645078

IUPACN'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide
SMILESCN(C(=O)C(=O)NCCCN1CCc2ccccc2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O2/c1-25(17-7-8-18(22)19(23)13-17)21(28)20(27)24-10-4-11-26-12-9-15-5-2-3-6-16(15)14-26/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,24,27)
InChIKeyOGJIEORVVHCDSA-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.49
Rot. Bonds5

About N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide

N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide (PubChem CID 47645078) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide.

Molecular Properties

Compound NameN'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide
PubChem CID47645078
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC NameN'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide
SMILESCN(C(=O)C(=O)NCCCN1CCc2ccccc2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O2/c1-25(17-7-8-18(22)19(23)13-17)21(28)20(27)24-10-4-11-26-12-9-15-5-2-3-6-16(15)14-26/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,24,27)
InChIKeyOGJIEORVVHCDSA-UHFFFAOYSA-N
XLogP2.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide
CID 95145560
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
N'-(5-acetamido-2-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide
CID 86997045
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N'-(2,3-difluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide
CID 86856703
N'-(3,4-difluorophenyl)-N'-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]oxamide
CID 52534442
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide?
The IUPAC name of N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide (CID 47645078) is N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide.
What is the SMILES notation for N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide?
The canonical SMILES for N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide is CN(C(=O)C(=O)NCCCN1CCc2ccccc2C1)c1ccc(F)c(F)c1.
What is the InChIKey of N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide?
The InChIKey is OGJIEORVVHCDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-25(17-7-8-18(22)19(23)13-17)21(28)20(27)24-10-4-11-26-12-9-15-5-2-3-6-16(15)14-26/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,24,27).
What are the key properties of N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide?
N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide has a molecular weight of 387.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-difluorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyloxamide is sourced from PubChem (CID 47645078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).