N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide

C24H23FN4O2 — CID 26843459

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
SMILESO=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H23FN4O2/c25-20-8-3-9-21(13-20)28-24(31)23(30)27-15-22(18-7-4-11-26-14-18)29-12-10-17-5-1-2-6-19(17)16-29/h1-9,11,13-14,22H,10,12,15-16H2,(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyKCQGRJZDTRBILM-JOCHJYFZSA-N
MW418.47 g/mol
LogP3.08
Rot. Bonds5

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide (PubChem CID 26843459) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
PubChem CID26843459
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
SMILESO=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H23FN4O2/c25-20-8-3-9-21(13-20)28-24(31)23(30)27-15-22(18-7-4-11-26-14-18)29-12-10-17-5-1-2-6-19(17)16-29/h1-9,11,13-14,22H,10,12,15-16H2,(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyKCQGRJZDTRBILM-JOCHJYFZSA-N
XLogP3.08
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 43988657
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 26843475
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]oxamide
CID 26843509
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 26843439
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
CID 16932667
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 16932663
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525831
N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890634
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577645

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide (CID 26843459) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide is O=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
The InChIKey is KCQGRJZDTRBILM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23FN4O2/c25-20-8-3-9-21(13-20)28-24(31)23(30)27-15-22(18-7-4-11-26-14-18)29-12-10-17-5-1-2-6-19(17)16-29/h1-9,11,13-14,22H,10,12,15-16H2,(H,27,30)(H,28,31)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide has a molecular weight of 418.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide is sourced from PubChem (CID 26843459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).