N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide

C18H17ClFN3O2 — CID 46200848

IUPACN'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide
SMILESO=C(NCC1NCCc2ccccc21)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFN3O2/c19-14-6-5-12(9-15(14)20)23-18(25)17(24)22-10-16-13-4-2-1-3-11(13)7-8-21-16/h1-6,9,16,21H,7-8,10H2,(H,22,24)(H,23,25)
InChIKeyREQBBGSBIRNOFT-UHFFFAOYSA-N
MW361.80 g/mol
LogP2.42
Rot. Bonds3

About N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide

N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide (PubChem CID 46200848) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide
PubChem CID46200848
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC NameN'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide
SMILESO=C(NCC1NCCc2ccccc21)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFN3O2/c19-14-6-5-12(9-15(14)20)23-18(25)17(24)22-10-16-13-4-2-1-3-11(13)7-8-21-16/h1-6,9,16,21H,7-8,10H2,(H,22,24)(H,23,25)
InChIKeyREQBBGSBIRNOFT-UHFFFAOYSA-N
XLogP2.42
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide?
The IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide (CID 46200848) is N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide.
What is the SMILES notation for N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide?
The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide is O=C(NCC1NCCc2ccccc21)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide?
The InChIKey is REQBBGSBIRNOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c19-14-6-5-12(9-15(14)20)23-18(25)17(24)22-10-16-13-4-2-1-3-11(13)7-8-21-16/h1-6,9,16,21H,7-8,10H2,(H,22,24)(H,23,25).
What are the key properties of N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide?
N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide has a molecular weight of 361.80 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-fluorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)oxamide is sourced from PubChem (CID 46200848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).