N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide

C23H21ClFN3O3 — CID 42545871

IUPACN'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN3O3/c24-18-12-17(7-8-19(18)25)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-/m1/s1
InChIKeyUQRHWPZQKNWMDF-HXUWFJFHSA-N
MW441.89 g/mol
LogP3.93
Rot. Bonds5

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

N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide (PubChem CID 42545871) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
PubChem CID42545871
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN3O3/c24-18-12-17(7-8-19(18)25)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-/m1/s1
InChIKeyUQRHWPZQKNWMDF-HXUWFJFHSA-N
XLogP3.93
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.93
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-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7525893
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 42545875
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525831
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 18577664
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7525825
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577645
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30717422
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632
2-chloro-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
CID 7525467
N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525907

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide (CID 42545871) is N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide is O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The InChIKey is UQRHWPZQKNWMDF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c24-18-12-17(7-8-19(18)25)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-/m1/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide has a molecular weight of 441.89 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide is sourced from PubChem (CID 42545871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).