N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide

C23H21F2N3O3 — CID 42545875

IUPACN'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C23H21F2N3O3/c24-17-7-8-18(25)19(12-17)27-23(30)22(29)26-13-20(21-6-3-11-31-21)28-10-9-15-4-1-2-5-16(15)14-28/h1-8,11-12,20H,9-10,13-14H2,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyMCTPTGKPIFYXAS-FQEVSTJZSA-N
MW425.44 g/mol
LogP3.41
Rot. Bonds5

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

N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide (PubChem CID 42545875) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
PubChem CID42545875
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C23H21F2N3O3/c24-17-7-8-18(25)19(12-17)27-23(30)22(29)26-13-20(21-6-3-11-31-21)28-10-9-15-4-1-2-5-16(15)14-28/h1-8,11-12,20H,9-10,13-14H2,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyMCTPTGKPIFYXAS-FQEVSTJZSA-N
XLogP3.41
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.41
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'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 42545871
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7525893
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(2,4-dimethylphenyl)oxamide
CID 7525881
N'-(2-cyanophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525841
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632
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'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525907
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577645
N'-(2,4-difluorophenyl)-N-[2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 18577544
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525755
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7525825

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The IUPAC name of N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide (CID 42545875) is N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide is O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The InChIKey is MCTPTGKPIFYXAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c24-17-7-8-18(25)19(12-17)27-23(30)22(29)26-13-20(21-6-3-11-31-21)28-10-9-15-4-1-2-5-16(15)14-28/h1-8,11-12,20H,9-10,13-14H2,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide has a molecular weight of 425.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide is sourced from PubChem (CID 42545875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).